(4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,4a,5,6,7,8-hexahydronaphthalen-2-one

• ChemBase ID: 305505
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1=C[C@]2(C(=C(C1=O)C)C[C@@](CC2)(C(C)(C)O)O)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1C)C[C@](CC2)(O)C(O)(C)C)C
• InChI: InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3/t14-,15+/m1/s1
• InChIKey: GTXZXLMTNCLDCE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,4a,5,6,7,8-hexahydronaphthalen-2-one
• IUPAC Traditional name: (4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one
• Synonyms: Canusesnol A

Database IDs

• CAS Number: 816456-90-3

CALCULATED PROPERTIES

• Acid pKa: 13.492642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6793305
• LogD (pH = 7.4): 1.6793301
• Log P: 1.6793305
• Molar Refractivity: 72.405 cm^3
• Polarizability: 27.727518 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil