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

• ChemBase ID: 305015
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: C1(=O)C(=C[C@H]2[C@@H](C1)[C@@H](C[C@H]([C@H]2C(C)C)O)C)C
• Canonical SMILES: C[C@@H]1C[C@@H](O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C
• InChI: InChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14-,15+/m1/s1
• InChIKey: KLDSZMWMGCWFKH-ONAWRNRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-5-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
• IUPAC Traditional name: (4aR,5S,6R,8R,8aS)-6-hydroxy-5-isopropyl-3,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
• Synonyms: 9β-Hydroxyageraphorone; 8β-Hydroxycadin-4-en-3-one

Database IDs

• CAS Number: 97372-53-7

CALCULATED PROPERTIES

• Molar Refractivity: 70.0341 cm^3
• Polarizability: 27.349987 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.953032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.877879
• LogD (pH = 7.4): 2.877879
• Log P: 2.877879

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 97.0