(3R,3aS,8aR)-6,8a-dimethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-5-one

• ChemBase ID: 306184
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: [C@H]12[C@@](C)(CC=C(C(=O)C1)C)CC[C@H]2C(=C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1CC(=O)C(=CC2)C)C
• InChI: InChI=1S/C15H22O/c1-10(2)12-6-8-15(4)7-5-11(3)14(16)9-13(12)15/h5,12-13H,1,6-9H2,2-4H3/t12-,13-,15-/m0/s1
• InChIKey: APMZPJSZMOWSFA-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,8aR)-6,8a-dimethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-5-one
• IUPAC Traditional name: (3R,3aS,8aR)-6,8a-dimethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,8-hexahydroazulen-5-one
• Synonyms: BBP02950

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.852026
• LogD (pH = 7.4): 3.852026
• Log P: 3.852026
• Molar Refractivity: 68.1456 cm^3
• Polarizability: 26.51552 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil