(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol

C20H31ClO4 — CID 102087856

IUPAC(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
SMILESC=C(C)C(O)CC[C@]1(C)[C@@H](Cl)C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
InChIInChI=1S/C20H31ClO4/c1-11(2)13(22)7-8-19(3)14-6-5-12-10-25-18(24)17(12)20(14,4)16(23)9-15(19)21/h5,13-18,22-24H,1,6-10H2,2-4H3/t13?,14-,15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyOEHHQEMJHDYXHN-NHTFSTGMSA-N
MW370.92 g/mol
LogP3.00
Rot. Bonds4

About (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol

(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol (PubChem CID 102087856) has the molecular formula C20H31ClO4 and a molecular weight of 370.92 g/mol. Its IUPAC name is (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol.

Molecular Properties

Compound Name(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
PubChem CID102087856
Molecular FormulaC20H31ClO4
Molecular Weight370.92 g/mol
Exact Mass370.19
IUPAC Name(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
SMILESC=C(C)C(O)CC[C@]1(C)[C@@H](Cl)C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
InChIInChI=1S/C20H31ClO4/c1-11(2)13(22)7-8-19(3)14-6-5-12-10-25-18(24)17(12)20(14,4)16(23)9-15(19)21/h5,13-18,22-24H,1,6-10H2,2-4H3/t13?,14-,15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyOEHHQEMJHDYXHN-NHTFSTGMSA-N
XLogP3.00
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
The IUPAC name of (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol (CID 102087856) is (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol.
What is the SMILES notation for (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
The canonical SMILES for (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol is C=C(C)C(O)CC[C@]1(C)[C@@H](Cl)C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O.
What is the InChIKey of (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
The InChIKey is OEHHQEMJHDYXHN-NHTFSTGMSA-N. The full InChI is InChI=1S/C20H31ClO4/c1-11(2)13(22)7-8-19(3)14-6-5-12-10-25-18(24)17(12)20(14,4)16(23)9-15(19)21/h5,13-18,22-24H,1,6-10H2,2-4H3/t13?,14-,15-,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol?
(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol has a molecular weight of 370.92 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-(3-hydroxy-4-methylpent-4-enyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol is sourced from PubChem (CID 102087856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).