(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one

C12H18O — CID 130905831

IUPAC(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
SMILESC[C@]12CC=CCC[C@H]1C(=O)CCC2
InChIInChI=1S/C12H18O/c1-12-8-4-2-3-6-10(12)11(13)7-5-9-12/h2,4,10H,3,5-9H2,1H3/t10-,12+/m0/s1
InChIKeyYLGVCBIUQMRWBA-CMPLNLGQSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds

About (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one

(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one (PubChem CID 130905831) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one.

Molecular Properties

Compound Name(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
PubChem CID130905831
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
SMILESC[C@]12CC=CCC[C@H]1C(=O)CCC2
InChIInChI=1S/C12H18O/c1-12-8-4-2-3-6-10(12)11(13)7-5-9-12/h2,4,10H,3,5-9H2,1H3/t10-,12+/m0/s1
InChIKeyYLGVCBIUQMRWBA-CMPLNLGQSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one?
The IUPAC name of (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one (CID 130905831) is (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one.
What is the SMILES notation for (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one?
The canonical SMILES for (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one is C[C@]12CC=CCC[C@H]1C(=O)CCC2.
What is the InChIKey of (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one?
The InChIKey is YLGVCBIUQMRWBA-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O/c1-12-8-4-2-3-6-10(12)11(13)7-5-9-12/h2,4,10H,3,5-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one?
(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one has a molecular weight of 178.28 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one is sourced from PubChem (CID 130905831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).