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

• ChemBase ID: 305135
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C1(=O)C(=C[C@H]2[C@@H](C1)[C@@H](CC(=O)[C@H]2C(C)C)C)C
• Canonical SMILES: C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C
• InChI: InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1
• InChIKey: CUTPLKRCZNTUMR-ZFVXVEAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2,6-dione
• IUPAC Traditional name: (1S,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
• Synonyms: 4-Cadinene-3,8-dione; 9-Oxoageraphorone

Database IDs

• CAS Number: 105181-06-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2633932
• LogD (pH = 7.4): 3.2633932
• Log P: 3.2633932
• Molar Refractivity: 69.1089 cm^3
• Polarizability: 26.802181 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder