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

• ChemBase编号: 305869
• 分子式: C15H24O4
• 平均质量: 268.34866
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one
• IUPAC传统名: 2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one
• 别名: 3,11,12-Trihydroxyspirovetiv-1(10)-en-2-one

登记号

• CAS号: 220328-03-0; 220328-04-1

理论计算性质

• Acid pKa: 13.072515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8142995
• LogD (pH = 7.4): 0.81429857
• Log P: 0.8142995
• 摩尔折射率: 73.011 cm^3
• 极化性: 28.60807 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil