(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C26H24O7 — CID 10623340

IUPAC(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O
InChIInChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1
InChIKeyZPHNJERYFDKEMS-LHVBDCGNSA-N
MW448.47 g/mol
LogP3.46
Rot. Bonds4

About (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 10623340) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID10623340
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O
InChIInChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1
InChIKeyZPHNJERYFDKEMS-LHVBDCGNSA-N
XLogP3.46
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol 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

CID 91510
CID 91510
CID 442827
CID 442827
CID 10247670
CID 10247670
CID 101689
CID 101689
CID 161298
CID 161298
CID 363863
CID 363863
CID 393602
CID 393602
CID 4485132
CID 4485132
CID 44575398
CID 44575398
CID 45482321
CID 45482321
CID 44257487
CID 44257487
CID 94672
CID 94672

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 10623340) is (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O.
What is the InChIKey of (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is ZPHNJERYFDKEMS-LHVBDCGNSA-N. The full InChI is InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1.
What are the key properties of (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 448.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 10623340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).