2,3-dihydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase编号: 216465
• 分子式: C11H18O4
• 平均质量: 214.25822
• 单一同位素质量: 214.12050906
• SMILES: C12(C(C(C(C1O)O)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(C1O)O)C
• InChI: InChI=1S/C11H18O4/c1-9(2)10(3)4-5-11(9,8(14)15)7(13)6(10)12/h6-7,12-13H,4-5H2,1-3H3,(H,14,15)
• InChIKey: VZWDUQQRRIRTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC传统名: 2,3-dihydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

登记号

• PubChem SID: 164272375
• PubChem CID: 16406790

理论计算性质

• Acid pKa: 4.3577204
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.60852176
• LogD (pH = 7.4): -2.3580284
• Log P: 0.56220144
• 摩尔折射率: 52.7141 cm^3
• 极化性: 21.355621 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds