3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C27H28O7 — CID 163104968

IUPAC3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(OC)c(OC)c3)C(c3ccccc3)CC(O)C21O
InChIInChI=1S/C27H28O7/c1-30-18-13-22(33-4)25-23(14-18)34-27(17-10-11-20(31-2)21(12-17)32-3)19(15-24(28)26(25,27)29)16-8-6-5-7-9-16/h5-14,19,24,28-29H,15H2,1-4H3
InChIKeyLVGAHKPUZPMMOH-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.74
Rot. Bonds6

About 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 163104968) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID163104968
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(OC)c(OC)c3)C(c3ccccc3)CC(O)C21O
InChIInChI=1S/C27H28O7/c1-30-18-13-22(33-4)25-23(14-18)34-27(17-10-11-20(31-2)21(12-17)32-3)19(15-24(28)26(25,27)29)16-8-6-5-7-9-16/h5-14,19,24,28-29H,15H2,1-4H3
InChIKeyLVGAHKPUZPMMOH-UHFFFAOYSA-N
XLogP3.74
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 123580498
(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
(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
N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
CID 50994764
(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
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
(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
(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
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 163104968) is 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is COc1cc(OC)c2c(c1)OC1(c3ccc(OC)c(OC)c3)C(c3ccccc3)CC(O)C21O.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is LVGAHKPUZPMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O7/c1-30-18-13-22(33-4)25-23(14-18)34-27(17-10-11-20(31-2)21(12-17)32-3)19(15-24(28)26(25,27)29)16-8-6-5-7-9-16/h5-14,19,24,28-29H,15H2,1-4H3.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 464.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 163104968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).