2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

• ChemBase ID: 305869
• Molecular Formular: C15H24O4
• Molecular Mass: 268.34866
• Monoisotopic Mass: 268.16745925
• SMILES: C1(C(C2(C(=CC1=O)C)CC(CC2)C(C)(CO)O)C)O
• Canonical SMILES: OCC(C1CCC2(C1)C(=CC(=O)C(C2C)O)C)(O)C
• InChI: InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3
• InChIKey: DQOOWVDEQWNBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one
• IUPAC Traditional name: 2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one
• Synonyms: 3,11,12-Trihydroxyspirovetiv-1(10)-en-2-one

Database IDs

• CAS Number: 220328-04-1; 220328-03-0

CALCULATED PROPERTIES

• Acid pKa: 13.072515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8142995
• LogD (pH = 7.4): 0.81429857
• Log P: 0.8142995
• Molar Refractivity: 73.011 cm^3
• Polarizability: 28.60807 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil