(4S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

• ChemBase ID: 304758
• Molecular Formular: C13H22O3
• Molecular Mass: 226.31198
• Monoisotopic Mass: 226.15689456
• SMILES: C1C(=O)C=C([C@@](C1(C)C)(CC[C@H](C)O)O)C
• Canonical SMILES: C[C@@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O
• InChI: InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13+/m0/s1
• InChIKey: CWOFGGNDZOPNFG-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
• IUPAC Traditional name: (4S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
• Synonyms: 9-Epiblumenol B

Database IDs

• CAS Number: 22841-42-5

CALCULATED PROPERTIES

• Acid pKa: 13.7894745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4691057
• LogD (pH = 7.4): 1.4691056
• Log P: 1.4691057
• Molar Refractivity: 64.1186 cm^3
• Polarizability: 25.016487 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil