(4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,4a,5,6,7,8-hexahydronaphthalen-2-one

• ChemBase编号: 305505
• 分子式: C15H22O3
• 平均质量: 250.33338
• 单一同位素质量: 250.15689456
• SMILES: C1=C[C@]2(C(=C(C1=O)C)C[C@@](CC2)(C(C)(C)O)O)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1C)C[C@](CC2)(O)C(O)(C)C)C
• InChI: InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3/t14-,15+/m1/s1
• InChIKey: GTXZXLMTNCLDCE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,4a,5,6,7,8-hexahydronaphthalen-2-one
• IUPAC传统名: (4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one
• 别名: Canusesnol A

登记号

• CAS号: 816456-90-3

理论计算性质

• Acid pKa: 13.492642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6793305
• LogD (pH = 7.4): 1.6793301
• Log P: 1.6793305
• 摩尔折射率: 72.405 cm^3
• 极化性: 27.727518 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil