[(6R)-6-hydroxybicyclo[2.2.2]octan-2-yl]methyl acetate

• ChemBase编号: 85016
• 分子式: C11H18O3
• 平均质量: 198.25882
• 单一同位素质量: 198.12559444
• SMILES: O(C(=O)C)CC1C2[C@@H](CC(C1)CC2)O
• Canonical SMILES: CC(=O)OCC1CC2CCC1[C@@H](C2)O
• InChI: InChI=1S/C11H18O3/c1-7(12)14-6-9-4-8-2-3-10(9)11(13)5-8/h8-11,13H,2-6H2,1H3/t8?,9?,10?,11-/m1/s1
• InChIKey: XCVNTISZFHCPTK-AHELAYONSA-N

名称和登记号

名称

• IUPAC标准名: [(6R)-6-hydroxybicyclo[2.2.2]octan-2-yl]methyl acetate
• IUPAC传统名: [(6R)-6-hydroxybicyclo[2.2.2]octan-2-yl]methyl acetate
• 别名: (6-hydroxybicyclo[2.2.2]oct-2-yl)methyl acetate

登记号

• MDL号: MFCD00275233
• PubChem SID: 162072132
• PubChem CID: 71299500

理论计算性质

• Acid pKa: 14.929315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8383791
• LogD (pH = 7.4): 0.8383791
• Log P: 0.8383791
• 摩尔折射率: 52.0453 cm^3
• 极化性: 20.93697 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true