(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one

C11H14O3 — CID 101257720

IUPAC(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
SMILESO=C1OC[C@@]23CC[C@H](O)[C@H]2C=CC[C@@H]13
InChIInChI=1S/C11H14O3/c12-9-4-5-11-6-14-10(13)8(11)3-1-2-7(9)11/h1-2,7-9,12H,3-6H2/t7-,8+,9+,11+/m1/s1
InChIKeySBBMMLBKCYRBKM-HJGDQZAQSA-N
MW194.23 g/mol
LogP0.88
Rot. Bonds

About (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one

(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one (PubChem CID 101257720) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
PubChem CID101257720
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
SMILESO=C1OC[C@@]23CC[C@H](O)[C@H]2C=CC[C@@H]13
InChIInChI=1S/C11H14O3/c12-9-4-5-11-6-14-10(13)8(11)3-1-2-7(9)11/h1-2,7-9,12H,3-6H2/t7-,8+,9+,11+/m1/s1
InChIKeySBBMMLBKCYRBKM-HJGDQZAQSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one 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 (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The IUPAC name of (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one (CID 101257720) is (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one.
What is the SMILES notation for (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The canonical SMILES for (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one is O=C1OC[C@@]23CC[C@H](O)[C@H]2C=CC[C@@H]13.
What is the InChIKey of (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The InChIKey is SBBMMLBKCYRBKM-HJGDQZAQSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-4-5-11-6-14-10(13)8(11)3-1-2-7(9)11/h1-2,7-9,12H,3-6H2/t7-,8+,9+,11+/m1/s1.
What are the key properties of (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one has a molecular weight of 194.23 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one is sourced from PubChem (CID 101257720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).