(4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one

• ChemBase ID: 305327
• Molecular Formular: C13H22O3
• Molecular Mass: 226.31198
• Monoisotopic Mass: 226.15689456
• SMILES: C1C(=O)C[C@H]([C@@](C1(C)C)(/C=C/[C@H](O)C)O)C
• Canonical SMILES: O=C1C[C@@H](C)[C@](C(C1)(C)C)(O)/C=C/[C@H](O)C
• InChI: InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10-,13-/m1/s1
• InChIKey: IHDJYDVWNNFPHR-CHESLIBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one
• IUPAC Traditional name: (4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one
• Synonyms: 4,5-Dihydroblumenol A

Database IDs

• CAS Number: 155418-97-6

CALCULATED PROPERTIES

• Acid pKa: 13.7737665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3868797
• LogD (pH = 7.4): 1.3868794
• Log P: 1.3868797
• Molar Refractivity: 64.1775 cm^3
• Polarizability: 25.016487 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder