(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

• ChemBase ID: 125929
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C
• Canonical SMILES: CC(=C)[C@H]1CC=C2[C@@](C1)(C)[C@@H](C)CCC2
• InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1
• InChIKey: YONHOSLUBQJXPR-KCQAQPDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
• IUPAC Traditional name: aristolochene
• Synonyms: (+)-Aristolochene; Aristolochene

Database IDs

• CAS Number: 123408-96-8
• PubChem SID: 162220272
• PubChem CID: 656496
• CHEBI ID: 43445
• Chemspider ID: 570881
• Wikipedia Title: Aristolochene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5193095
• LogD (pH = 7.4): 4.5193095
• Log P: 4.5193095
• Molar Refractivity: 67.4524 cm^3
• Polarizability: 26.500362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true