(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid

C28H30O8 — CID 134377488

IUPAC(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
SMILESCOC1=CCC(C)([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)C=C1
InChIInChI=1S/C28H30O8/c1-26(12-10-17(33-2)11-13-26)28-22(16-8-6-5-7-9-16)21(25(30)31)24(29)27(28,32)23-19(35-4)14-18(34-3)15-20(23)36-28/h5-12,14-15,21-22,24,29,32H,13H2,1-4H3,(H,30,31)/t21-,22-,24-,26?,27+,28-/m1/s1
InChIKeyQNOWPQIVTAXQDE-LEMWTWPISA-N
MW494.54 g/mol
LogP3.38
Rot. Bonds6

About (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid

(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid (PubChem CID 134377488) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
PubChem CID134377488
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
SMILESCOC1=CCC(C)([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)C=C1
InChIInChI=1S/C28H30O8/c1-26(12-10-17(33-2)11-13-26)28-22(16-8-6-5-7-9-16)21(25(30)31)24(29)27(28,32)23-19(35-4)14-18(34-3)15-20(23)36-28/h5-12,14-15,21-22,24,29,32H,13H2,1-4H3,(H,30,31)/t21-,22-,24-,26?,27+,28-/m1/s1
InChIKeyQNOWPQIVTAXQDE-LEMWTWPISA-N
XLogP3.38
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3S,3aS,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-3a-thiophen-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 102233435
(1S,8R,9R)-4-(4-fluorophenyl)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146521060
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 139416960
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155387362
(3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129316971
(1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 129114315
(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 44575584
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 10815847
(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-8-methoxy-6-methyl-3-phenyl-3a-(4-phenylmethoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 158186367
[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-thiazol-2-yl)methanone
CID 56946321

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid (CID 134377488) is (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid is COC1=CCC(C)([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)C=C1.
What is the InChIKey of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
The InChIKey is QNOWPQIVTAXQDE-LEMWTWPISA-N. The full InChI is InChI=1S/C28H30O8/c1-26(12-10-17(33-2)11-13-26)28-22(16-8-6-5-7-9-16)21(25(30)31)24(29)27(28,32)23-19(35-4)14-18(34-3)15-20(23)36-28/h5-12,14-15,21-22,24,29,32H,13H2,1-4H3,(H,30,31)/t21-,22-,24-,26?,27+,28-/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid has a molecular weight of 494.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 134377488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).