(5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

C15H20O2 — CID 11651565

IUPAC(5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESC=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@H]12
InChIInChI=1S/C15H20O2/c1-9-6-7-15(3)12(10(9)2)5-4-11-13(15)8-17-14(11)16/h4,9,12-13H,2,5-8H2,1,3H3/t9-,12-,13-,15-/m0/s1
InChIKeyCQWUYORFTUWURA-STAGSXQKSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds

About (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

(5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 11651565) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID11651565
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESC=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@H]12
InChIInChI=1S/C15H20O2/c1-9-6-7-15(3)12(10(9)2)5-4-11-13(15)8-17-14(11)16/h4,9,12-13H,2,5-8H2,1,3H3/t9-,12-,13-,15-/m0/s1
InChIKeyCQWUYORFTUWURA-STAGSXQKSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][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 (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 11651565) is (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is C=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@H]12.
What is the InChIKey of (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is CQWUYORFTUWURA-STAGSXQKSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-6-7-15(3)12(10(9)2)5-4-11-13(15)8-17-14(11)16/h4,9,12-13H,2,5-8H2,1,3H3/t9-,12-,13-,15-/m0/s1.
What are the key properties of (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S,9aS,9bR)-7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 11651565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).