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

• ChemBase ID: 305480
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: C1C(=O)C=C([C@@](C1(C)C)(/C=C/[C@H](C)O)O)C
• Canonical SMILES: C[C@@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O
• InChI: InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1
• InChIKey: KPQMCAKZRXOZLB-ZOLRFCATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
• IUPAC Traditional name: blumenol A
• Synonyms: Corchoionol C

Database IDs

• CAS Number: 189351-15-3

CALCULATED PROPERTIES

• Acid pKa: 13.403003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4189991
• LogD (pH = 7.4): 1.4189986
• Log P: 1.4189991
• Molar Refractivity: 64.9272 cm^3
• Polarizability: 24.773447 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil