(2R,5S,10R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-6-en-8-one

• ChemBase ID: 305843
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: C1[C@H]([C@@]2(C(=CC1=O)C)C[C@@H](CC2)[C@@](C)(CO)O)C
• Canonical SMILES: OC[C@]([C@@H]1CC[C@]2(C1)[C@H](C)CC(=O)C=C2C)(O)C
• InChI: InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3/t11-,12-,14-,15-/m1/s1
• InChIKey: FWLWCLDHPUPCHO-QHSBEEBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-6-en-8-one
• IUPAC Traditional name: (2R,5S,10R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-6-en-8-one
• Synonyms: 11S,12-Dihydroxyspirovetiv-1(10)-en-2-one

Database IDs

• CAS Number: 62623-86-3

CALCULATED PROPERTIES

• Acid pKa: 13.871938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6074117
• LogD (pH = 7.4): 1.6074115
• Log P: 1.6074117
• Molar Refractivity: 71.5958 cm^3
• Polarizability: 27.970205 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil