(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

C33H30O7 — CID 158186367

IUPAC(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
SMILESCOc1cc(C)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(OCc3ccccc3)cc1)O2
InChIInChI=1S/C33H30O7/c1-20-17-25(38-2)29-26(18-20)40-33(23-13-15-24(16-14-23)39-19-21-9-5-3-6-10-21)28(22-11-7-4-8-12-22)27(31(35)36)30(34)32(29,33)37/h3-18,27-28,30,34,37H,19H2,1-2H3,(H,35,36)/t27-,28-,30-,32+,33+/m1/s1
InChIKeyYBSPYWXEFGUBNT-SEOGXEBRSA-N
MW538.60 g/mol
LogP4.92
Rot. Bonds7

About (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

(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 (PubChem CID 158186367) has the molecular formula C33H30O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158186367
Molecular FormulaC33H30O7
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name(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
SMILESCOc1cc(C)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(OCc3ccccc3)cc1)O2
InChIInChI=1S/C33H30O7/c1-20-17-25(38-2)29-26(18-20)40-33(23-13-15-24(16-14-23)39-19-21-9-5-3-6-10-21)28(22-11-7-4-8-12-22)27(31(35)36)30(34)32(29,33)37/h3-18,27-28,30,34,37H,19H2,1-2H3,(H,35,36)/t27-,28-,30-,32+,33+/m1/s1
InChIKeyYBSPYWXEFGUBNT-SEOGXEBRSA-N
XLogP4.92
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
methyl (1S,2S,3R,3aS,8bR)-1,6,8b-trihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 124670983
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 58193076
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
(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
(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,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138439
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 158258083
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(OCc3ccccc3)cc1)O2.
What is the InChIKey of (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?
The InChIKey is YBSPYWXEFGUBNT-SEOGXEBRSA-N. The full InChI is InChI=1S/C33H30O7/c1-20-17-25(38-2)29-26(18-20)40-33(23-13-15-24(16-14-23)39-19-21-9-5-3-6-10-21)28(22-11-7-4-8-12-22)27(31(35)36)30(34)32(29,33)37/h3-18,27-28,30,34,37H,19H2,1-2H3,(H,35,36)/t27-,28-,30-,32+,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.60 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158186367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).