(1R,2R,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase编号: 118952
• 分子式: C16H30O2
• 平均质量: 254.4082
• 单一同位素质量: 254.2245802
• SMILES: [C@@]12(C(C(CCC2)(C)C)CC[C@]([C@@H]1CCO)(O)C)C
• Canonical SMILES: OCC[C@H]1[C@](C)(O)CCC2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3/t12?,13-,15+,16-/m1/s1
• InChIKey: AIALTZSQORJYNJ-BHUMPYGKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC传统名: (1R,2R,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol
• 别名: (1R,2R,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

登记号

• PubChem SID: 162107213
• PubChem CID: 11118628

理论计算性质

• Acid pKa: 14.741601
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8206959
• LogD (pH = 7.4): 2.8206959
• Log P: 2.8206959
• 摩尔折射率: 74.9108 cm^3
• 极化性: 29.980997 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true