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Benzopyrans

Organic polycyclic compounds that consist of a benzene fused with a heterocyclic pyran ring; pyran rings are six-membered non-aromatic rings with five carbon atoms, one oxygen atom, and two double bonds.
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2

3-Isochromanone, Thermo Scientific Chemicals

CAS: 4385-35-7 Molecular Formula: C9H8O2 Molecular Weight (g/mol): 148.16 InChI Key: ILHLUZUMRJQEAH-UHFFFAOYSA-N IUPAC Name: 3,4-dihydro-1H-2-benzopyran-3-one SMILES: O=C1CC2=CC=CC=C2CO1

CAS 4385-35-7
Molecular Weight (g/mol) 148.16
SMILES O=C1CC2=CC=CC=C2CO1
IUPAC Name 3,4-dihydro-1H-2-benzopyran-3-one
InChI Key ILHLUZUMRJQEAH-UHFFFAOYSA-N
Molecular Formula C9H8O2
3

Citrinin, MP Biomedicals™

CAS: 518-75-2 Molecular Formula: C13H14O5 Molecular Weight (g/mol): 250.25 InChI Key: CBGDIJWINPWWJW-IYSWYEEDSA-N Synonym: citrinin,antimycin,--citrinin,citriain,3r,4s-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3h-2-benzopyran-7-carboxylic acid,unii-3s697x6snz,ccris 175,3h-2-benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, 3r-trans,3r-trans-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3h-2-benzopyran-7-carboxylic acid,4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3h-2-benzopyran-7-carboxylic acid PubChem CID: 54680783 IUPAC Name: (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid SMILES: CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C

PubChem CID 54680783
CAS 518-75-2
Molecular Weight (g/mol) 250.25
SMILES CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C
Synonym citrinin,antimycin,--citrinin,citriain,3r,4s-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3h-2-benzopyran-7-carboxylic acid,unii-3s697x6snz,ccris 175,3h-2-benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, 3r-trans,3r-trans-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3h-2-benzopyran-7-carboxylic acid,4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3h-2-benzopyran-7-carboxylic acid
IUPAC Name (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
InChI Key CBGDIJWINPWWJW-IYSWYEEDSA-N
Molecular Formula C13H14O5
4

Hexahydrocoumarin, TRC

CAS: 700-82-3 Molecular Formula: C9 H12 O2 Molecular Weight (g/mol): 152.19 Synonym: Coumarin, 3,4,5,6,7,8-hexahydro- (6CI,7CI,8CI),3,4,5,6,7,8-Hexahydro-2H-1-benzopyran-2-one,1-Cyclohexene-1-propanoic acid, 2-hydroxy-, δ-lactone,3,4,5,6,7,8-Hexahydrocoumarin,Hexahydrocoumarin,δ-1,6-2-Oxabicyclo(4.4.0)decen-3-one IUPAC Name: 3,4,5,6,7,8-hexahydrochromen-2-one SMILES: O=C1CCC2=C(CCCC2)O1

CAS 700-82-3
Molecular Weight (g/mol) 152.19
SMILES O=C1CCC2=C(CCCC2)O1
Synonym Coumarin, 3,4,5,6,7,8-hexahydro- (6CI,7CI,8CI),3,4,5,6,7,8-Hexahydro-2H-1-benzopyran-2-one,1-Cyclohexene-1-propanoic acid, 2-hydroxy-, δ-lactone,3,4,5,6,7,8-Hexahydrocoumarin,Hexahydrocoumarin,δ-1,6-2-Oxabicyclo(4.4.0)decen-3-one
IUPAC Name 3,4,5,6,7,8-hexahydrochromen-2-one
Molecular Formula C9 H12 O2
5

2-[(5-Fluoresceinyl)aminocarbonyl]ethyl Methanethiosulfonate, TRC

CAS: 351330-42-2 Molecular Formula: C24 H19 N O8 S2 Molecular Weight (g/mol): 513.54 IUPAC Name: N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide SMILES: CS(=O)(=O)SCCC(=O)Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35

CAS 351330-42-2
Molecular Weight (g/mol) 513.54
SMILES CS(=O)(=O)SCCC(=O)Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35
IUPAC Name N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide
Molecular Formula C24 H19 N O8 S2
6

FlAsH-EDT2, TRC

CAS: 212118-77-9 Molecular Formula: C24 H18 As2 O5 S4 Molecular Weight (g/mol): 664.5 IUPAC Name: 2-[4,5-bis(1,3,2-dithiarsolan-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid SMILES: OC(=O)c1ccccc1C2=C3C=CC(=O)C(=C3Oc4c2ccc(O)c4[As]5SCCS5)[As]6SCCS6

CAS 212118-77-9
Molecular Weight (g/mol) 664.5
SMILES OC(=O)c1ccccc1C2=C3C=CC(=O)C(=C3Oc4c2ccc(O)c4[As]5SCCS5)[As]6SCCS6
IUPAC Name 2-[4,5-bis(1,3,2-dithiarsolan-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
Molecular Formula C24 H18 As2 O5 S4
7

(1S,2R)-2-(2-Benzylamino-1-hydroxyethyl)-6-fluorochromane, TRC

CAS: 129050-27-7 Molecular Formula: C18H20FNO2 Molecular Weight (g/mol): 301.36 Synonym: 2H-1-Benzopyran-2-methanol, 6-fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-, (αS,2R)-,2H-1-Benzopyran-2-methanol, 6-fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-, [R-(R*,S*)]-,(αS,2R)-6-Fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-2H-1-benzopyran-2-methanol,(-)-(S)-N-Benzyl-2-[(R)-6-fluorochroman-2-yl]-2-hydroxyethanamine,(1S)-1-((2R)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-[(phenylmethyl)amino]ethanol,2H-1-Benzopyran-2-methanol 6-fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-, (αS,2R)-,(1S,2R)-2-(2-Benzylamino-1-hydroxyethyl)-6-fluorochromane IUPAC Name: (1S)-2-(benzylamino)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol SMILES: O[C@@H](CNCc1ccccc1)[C@H]2CCc3cc(F)ccc3O2

CAS 129050-27-7
Molecular Weight (g/mol) 301.36
SMILES O[C@@H](CNCc1ccccc1)[C@H]2CCc3cc(F)ccc3O2
Synonym 2H-1-Benzopyran-2-methanol, 6-fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-, (αS,2R)-,2H-1-Benzopyran-2-methanol, 6-fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-, [R-(R*,S*)]-,(αS,2R)-6-Fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-2H-1-benzopyran-2-methanol,(-)-(S)-N-Benzyl-2-[(R)-6-fluorochroman-2-yl]-2-hydroxyethanamine,(1S)-1-((2R)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-[(phenylmethyl)amino]ethanol,2H-1-Benzopyran-2-methanol 6-fluoro-3,4-dihydro-α-[[(phenylmethyl)amino]methyl]-, (αS,2R)-,(1S,2R)-2-(2-Benzylamino-1-hydroxyethyl)-6-fluorochromane
IUPAC Name (1S)-2-(benzylamino)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
Molecular Formula C18H20FNO2
8

2-(chroman-4-yl)acetic Acid, TRC

CAS: 5655-26-5 Molecular Formula: C11H12O3 Molecular Weight (g/mol): 192.21 IUPAC Name: 2-(3,4-dihydro-2H-chromen-4-yl)acetic acid SMILES: OC(=O)CC1CCOc2ccccc12

CAS 5655-26-5
Molecular Weight (g/mol) 192.21
SMILES OC(=O)CC1CCOc2ccccc12
IUPAC Name 2-(3,4-dihydro-2H-chromen-4-yl)acetic acid
Molecular Formula C11H12O3
10

Cromolyn Disodium Salt, TRC

CAS: 15826-37-6 Molecular Formula: C23 H14 O11 . 2 Na Molecular Weight (g/mol): 512.33 Synonym: Sodium Cromoglicate,5,5'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-4H-1-benzopyran-2-carboxylic acid sodium salt (1:2),5,5'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-4H-1-benzopyran-2-carboxylic acid disodium salt,5,5'-[(2-Hydroxytrimethylene)dioxy]bis[4-oxo-4H-1-benzopyran-2-carboxylic acid disodium salt,1,3-Bis(2-carboxychromon-7-yloxy)-2-hydroxypropane disodium salt,4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, sodium salt (1:2),4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, disodium salt (9CI),4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxytrimethylene)dioxy]bis[4-oxo-, disodium salt (8CI),1,3-Bis(2-carboxychromon-7-yloxy)-2-hydroxypropane disodium salt,Aarane,Alercrom,Alerion,Allergocrom,Altoderm,Colimune,Crolom,Cromoglycate,Cromoglycate disodium,Cromolyn disodium salt,Cromolyn sodium,Cromovet,DNCG,DSCG,Disodium 1,3-bis(2-carboxy-5-chromonyloxy)-2-propanol,Disodium 1,3-bis(2-carboxychromon-5-yloxy)-2-hydroxypropane,Disodium 1,3-bis(2-carboxychromon-5-yloxy)propan-2-ol,Disodium 5,5'-[(2-hydroxytrimethylene)dioxy]bis[4-oxo-4H-1-benzopyran-2-carboxylate],Disodium chromoglycate,Disodium cromoglycate,FPL 670,Fisonair,Fivent,Gastrocrom,Gastrofrenal,Inostral,Intal,Intal Forte,Intal UD,Introl,Irtan,Lomudal,Lomupren,Lomusol,Lomuspray,Nalcrom,Nalcron,NasalCrom,Nasmil,Nasotal,Opticrom,Rynacrom,Sodium cromoglycate,Sodium cromolyn,Sofro,Vividrin IUPAC Name: disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate SMILES: [Na+].[Na+].OC(COc1cccc2OC(=CC(=O)c12)C(=O)[O-])COc3cccc4OC(=CC(=O)c34)C(=O)[O-]

CAS 15826-37-6
Molecular Weight (g/mol) 512.33
SMILES [Na+].[Na+].OC(COc1cccc2OC(=CC(=O)c12)C(=O)[O-])COc3cccc4OC(=CC(=O)c34)C(=O)[O-]
Synonym Sodium Cromoglicate,5,5'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-4H-1-benzopyran-2-carboxylic acid sodium salt (1:2),5,5'-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-4H-1-benzopyran-2-carboxylic acid disodium salt,5,5'-[(2-Hydroxytrimethylene)dioxy]bis[4-oxo-4H-1-benzopyran-2-carboxylic acid disodium salt,1,3-Bis(2-carboxychromon-7-yloxy)-2-hydroxypropane disodium salt,4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, sodium salt (1:2),4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, disodium salt (9CI),4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxytrimethylene)dioxy]bis[4-oxo-, disodium salt (8CI),1,3-Bis(2-carboxychromon-7-yloxy)-2-hydroxypropane disodium salt,Aarane,Alercrom,Alerion,Allergocrom,Altoderm,Colimune,Crolom,Cromoglycate,Cromoglycate disodium,Cromolyn disodium salt,Cromolyn sodium,Cromovet,DNCG,DSCG,Disodium 1,3-bis(2-carboxy-5-chromonyloxy)-2-propanol,Disodium 1,3-bis(2-carboxychromon-5-yloxy)-2-hydroxypropane,Disodium 1,3-bis(2-carboxychromon-5-yloxy)propan-2-ol,Disodium 5,5'-[(2-hydroxytrimethylene)dioxy]bis[4-oxo-4H-1-benzopyran-2-carboxylate],Disodium chromoglycate,Disodium cromoglycate,FPL 670,Fisonair,Fivent,Gastrocrom,Gastrofrenal,Inostral,Intal,Intal Forte,Intal UD,Introl,Irtan,Lomudal,Lomupren,Lomusol,Lomuspray,Nalcrom,Nalcron,NasalCrom,Nasmil,Nasotal,Opticrom,Rynacrom,Sodium cromoglycate,Sodium cromolyn,Sofro,Vividrin
IUPAC Name disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
Molecular Formula C23 H14 O11 . 2 Na
11

(2R,3R)-2,3-Diphenyloxirane, TRC

CAS: 25144-18-7 Molecular Formula: C14H12O Molecular Weight (g/mol): 196.24 Synonym: (alphaR,alpha'R)-trans-(+)-alpha,alpha'-Epoxybibenzyl,(2R-trans)-2,3-Diphenyloxirane,(+)-trans-2,3-Diphenyloxirane,(+)-trans-Stilbene Oxide,(R,R)-Stilbene Oxide,(R,R)-trans-Stilbene Oxide,trans-(2R,3R)-2,3-Diphenyloxirane SMILES: O1[C@@H]([C@H]1c2ccccc2)c3ccccc3

CAS 25144-18-7
Molecular Weight (g/mol) 196.24
SMILES O1[C@@H]([C@H]1c2ccccc2)c3ccccc3
Synonym (alphaR,alpha'R)-trans-(+)-alpha,alpha'-Epoxybibenzyl,(2R-trans)-2,3-Diphenyloxirane,(+)-trans-2,3-Diphenyloxirane,(+)-trans-Stilbene Oxide,(R,R)-Stilbene Oxide,(R,R)-trans-Stilbene Oxide,trans-(2R,3R)-2,3-Diphenyloxirane
Molecular Formula C14H12O
13

Galaxolide (Mixture of Diastereomers), TRC

CAS: 1222-05-5 Molecular Formula: C18 H26 O Molecular Weight (g/mol): 258.4 Synonym: 1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran,1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyrane,1,3,4,6,7,8-Hexahydro-4,6,6,8,8,8-hexamethylcyclopenta-2-benzopyran,4,6,6,7,8,8-Hexamethyl-1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene,Abbalide,Galaxolide,Galaxolide 50,Galaxolide 50BB,Galaxolide 50IPM,Galaxolide White,HHCB,Pearlide,Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl- IUPAC Name: 4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene SMILES: CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C

CAS 1222-05-5
Molecular Weight (g/mol) 258.4
SMILES CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C
Synonym 1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran,1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyrane,1,3,4,6,7,8-Hexahydro-4,6,6,8,8,8-hexamethylcyclopenta-2-benzopyran,4,6,6,7,8,8-Hexamethyl-1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene,Abbalide,Galaxolide,Galaxolide 50,Galaxolide 50BB,Galaxolide 50IPM,Galaxolide White,HHCB,Pearlide,Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-
IUPAC Name 4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene
Molecular Formula C18 H26 O
14

LY 294002, TRC

CAS: 154447-36-6 Molecular Formula: C19H17NO3 Molecular Weight (g/mol): 307.34 Synonym: NSC 697286,SF 1101,8-Phenyl-2-(morpholin-4-yl)-chromen-4-one,2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one,2-Morpholino-8-phenyl-4H-chromen-4-one SMILES: COC(=O)C[C@@H](Br)C(=O)OC

CAS 154447-36-6
Molecular Weight (g/mol) 307.34
SMILES COC(=O)C[C@@H](Br)C(=O)OC
Synonym NSC 697286,SF 1101,8-Phenyl-2-(morpholin-4-yl)-chromen-4-one,2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one,2-Morpholino-8-phenyl-4H-chromen-4-one
Molecular Formula C19H17NO3
15

N-Benzyl (-)-Nebivolol, TRC

CAS: 1199945-26-0 Molecular Formula: C29H31F2NO4 Molecular Weight (g/mol): 495.56 Synonym: (αS,α'S,2R,2'S)-α,α'-[[(Phenylmethyl)imino]bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol; IUPAC Name: (1S)-2-[benzyl-[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol SMILES: C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CN(CC3=CC=CC=C3)C[C@@H]([C@@H]4CCC5=C(O4)C=CC(=C5)F)O)O

CAS 1199945-26-0
Molecular Weight (g/mol) 495.56
SMILES C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CN(CC3=CC=CC=C3)C[C@@H]([C@@H]4CCC5=C(O4)C=CC(=C5)F)O)O
Synonym (αS,α'S,2R,2'S)-α,α'-[[(Phenylmethyl)imino]bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol;
IUPAC Name (1S)-2-[benzyl-[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
Molecular Formula C29H31F2NO4