(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C26H26O4 — CID 11486463

IUPAC(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C26H26O4/c1-16-13-17(2)24-22(14-16)30-26(19-9-11-20(29-3)12-10-19)21(15-23(27)25(24,26)28)18-7-5-4-6-8-18/h4-14,21,23,27-28H,15H2,1-3H3/t21-,23+,25+,26-/m0/s1
InChIKeyMSZQZSWLTOAMKX-CMNQHTDYSA-N
MW402.49 g/mol
LogP4.34
Rot. Bonds3

About (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 11486463) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID11486463
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C26H26O4/c1-16-13-17(2)24-22(14-16)30-26(19-9-11-20(29-3)12-10-19)21(15-23(27)25(24,26)28)18-7-5-4-6-8-18/h4-14,21,23,27-28H,15H2,1-3H3/t21-,23+,25+,26-/m0/s1
InChIKeyMSZQZSWLTOAMKX-CMNQHTDYSA-N
XLogP4.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol with MolForge

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Related Compounds

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
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 163104968
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6,8-diethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91107305
8b-hydroxy-3a-(4-methoxyphenyl)-2,3,6,8-tetramethyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 58193079
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 123580498
3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46219536
(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
(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one
CID 160599565
(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
CID 152860426
(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,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 11605124

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 11486463) is (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is COc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is MSZQZSWLTOAMKX-CMNQHTDYSA-N. The full InChI is InChI=1S/C26H26O4/c1-16-13-17(2)24-22(14-16)30-26(19-9-11-20(29-3)12-10-19)21(15-23(27)25(24,26)28)18-7-5-4-6-8-18/h4-14,21,23,27-28H,15H2,1-3H3/t21-,23+,25+,26-/m0/s1.
What are the key properties of (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 402.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,8bS)-3a-(4-methoxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 11486463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).