(1R,2S,5R,8S,9S)-1-hydroxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-yl acetate

• ChemBase编号: 304788
• 分子式: C17H28O3
• 平均质量: 280.40242
• 单一同位素质量: 280.20384476
• SMILES: [C@@]12(CC[C@@H]([C@@](CC[C@@H]3[C@@H]2CC3(C)C)(C1)C)OC(=O)C)O
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C[C@]1(C)CC[C@@H]1[C@@H]2CC1(C)C)O
• InChI: InChI=1S/C17H28O3/c1-11(18)20-14-6-8-17(19)10-16(14,4)7-5-12-13(17)9-15(12,2)3/h12-14,19H,5-10H2,1-4H3/t12-,13+,14+,16+,17-/m1/s1
• InChIKey: LRFYCTLMXJJJHZ-UAHISNFZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5R,8S,9S)-1-hydroxy-4,4,8-trimethyltricyclo[6.3.1.0^2,^5]dodecan-9-yl acetate
• IUPAC传统名: (1R,2S,5R,8S,9S)-1-hydroxy-4,4,8-trimethyltricyclo[6.3.1.0^2,^5]dodecan-9-yl acetate
• 别名: NPD; 1,9-Caryolanediol 9-acetate

登记号

• CAS号: 155488-34-9

理论计算性质

• Acid pKa: 14.51577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6373482
• LogD (pH = 7.4): 2.637348
• Log P: 2.6373482
• 摩尔折射率: 77.1689 cm^3
• 极化性: 31.239023 Å^3
• 极化表面积: 46.53 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: Powder