(4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-ylidene)-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2,6-dione

• ChemBase ID: 305017
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C1(=O)C(=C[C@H]2[C@@H](C1)[C@@H](CC(=O)C2=C(C)C)C)C
• Canonical SMILES: C[C@@H]1CC(=O)C(=C(C)C)[C@@H]2[C@H]1CC(=O)C(=C2)C
• InChI: InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m1/s1
• InChIKey: RDQAKTSDUZUBQC-USWWRNFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-ylidene)-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2,6-dione
• IUPAC Traditional name: (4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-ylidene)-4,4a,5,8a-tetrahydro-3H-naphthalene-2,6-dione
• Synonyms: 4,7(11)-Cadinadiene-3,8-dione 7,11-Dehydro-8-oxoageraphorone; 9-Oxo-10,11-dehydroageraphorone

Database IDs

• CAS Number: 79491-71-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0701232
• LogD (pH = 7.4): 3.0701232
• Log P: 3.0701232
• Molar Refractivity: 69.7182 cm^3
• Polarizability: 26.562332 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 96.0