(4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C15H18O3 — CID 642920

IUPAC(4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESC=C1CC[C@@H](O)[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h7,11,13,16H,1,4-6H2,2-3H3/t11-,13+,15+/m0/s1
InChIKeyOAKMFBHDBVZTBA-NJZAAPMLSA-N
MW246.31 g/mol
LogP2.48
Rot. Bonds

About (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 642920) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID642920
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESC=C1CC[C@@H](O)[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h7,11,13,16H,1,4-6H2,2-3H3/t11-,13+,15+/m0/s1
InChIKeyOAKMFBHDBVZTBA-NJZAAPMLSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-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 (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 642920) is (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is C=C1CC[C@@H](O)[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is OAKMFBHDBVZTBA-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h7,11,13,16H,1,4-6H2,2-3H3/t11-,13+,15+/m0/s1.
What are the key properties of (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 642920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).