methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate

• ChemBase编号: 79947
• 分子式: C10H16O3
• 平均质量: 184.23224
• 单一同位素质量: 184.10994437
• SMILES: O=C([C@@H]1C2[C@@H](O)CC(C1)CC2)OC
• Canonical SMILES: COC(=O)[C@H]1CC2CCC1[C@H](C2)O
• InChI: InChI=1S/C10H16O3/c1-13-10(12)8-4-6-2-3-7(8)9(11)5-6/h6-9,11H,2-5H2,1H3/t6?,7?,8-,9-/m0/s1
• InChIKey: HFIRAHKXIVJIBZ-PEBLOWIWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
• IUPAC传统名: methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
• 别名: methyl 6-hydroxybicyclo[2.2.2]octane-2-carboxylate

登记号

• MDL号: MFCD00218784
• PubChem SID: 162044710
• PubChem CID: 2775644

理论计算性质

• Acid pKa: 14.912513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.837598
• LogD (pH = 7.4): 0.837598
• Log P: 0.837598
• 摩尔折射率: 47.5025 cm^3
• 极化性: 19.103893 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