(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one

C15H20O2 — CID 162948351

IUPAC(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)CC3=C(C[C@@H]12)[C@H](C)C(=O)O3
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10,12H,1,4-8H2,2-3H3/t10-,12-,15+/m0/s1
InChIKeyHVXUKRCJYSIZFL-ITDIGPHOSA-N
MW232.32 g/mol
LogP3.59
Rot. Bonds

About (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one

(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 162948351) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID162948351
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)CC3=C(C[C@@H]12)[C@H](C)C(=O)O3
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10,12H,1,4-8H2,2-3H3/t10-,12-,15+/m0/s1
InChIKeyHVXUKRCJYSIZFL-ITDIGPHOSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one (CID 162948351) is (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)CC3=C(C[C@@H]12)[C@H](C)C(=O)O3.
What is the InChIKey of (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is HVXUKRCJYSIZFL-ITDIGPHOSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10,12H,1,4-8H2,2-3H3/t10-,12-,15+/m0/s1.
What are the key properties of (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162948351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).