(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one

C26H22O7 — CID 101477361

IUPAC(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C(=O)C(O)=C3c2ccccc2)cc1
InChIInChI=1S/C26H22O7/c1-30-17-11-9-16(10-12-17)26-21(15-7-5-4-6-8-15)23(27)24(28)25(26,29)22-19(32-3)13-18(31-2)14-20(22)33-26/h4-14,27,29H,1-3H3/t25-,26-/m0/s1
InChIKeyJSLUUSYOINLXIP-UIOOFZCWSA-N
MW446.46 g/mol
LogP3.74
Rot. Bonds5

About (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one

(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one (PubChem CID 101477361) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one
PubChem CID101477361
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C(=O)C(O)=C3c2ccccc2)cc1
InChIInChI=1S/C26H22O7/c1-30-17-11-9-16(10-12-17)26-21(15-7-5-4-6-8-15)23(27)24(28)25(26,29)22-19(32-3)13-18(31-2)14-20(22)33-26/h4-14,27,29H,1-3H3/t25-,26-/m0/s1
InChIKeyJSLUUSYOINLXIP-UIOOFZCWSA-N
XLogP3.74
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one with MolForge

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Related Compounds

(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 118627116
(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-5-methyl-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146482961
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874
CID 143166809
CID 143166809
3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 78093777
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
CID 170732881
(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,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol
CID 146482943

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one?
The IUPAC name of (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one (CID 101477361) is (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one.
What is the SMILES notation for (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one?
The canonical SMILES for (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)C(=O)C(O)=C3c2ccccc2)cc1.
What is the InChIKey of (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one?
The InChIKey is JSLUUSYOINLXIP-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H22O7/c1-30-17-11-9-16(10-12-17)26-21(15-7-5-4-6-8-15)23(27)24(28)25(26,29)22-19(32-3)13-18(31-2)14-20(22)33-26/h4-14,27,29H,1-3H3/t25-,26-/m0/s1.
What are the key properties of (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one?
(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one has a molecular weight of 446.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one is sourced from PubChem (CID 101477361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).