potassium (2R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 193335
• 分子式: C10H15KO3
• 平均质量: 222.3226
• 单一同位素质量: 222.06582602
• SMILES: C12([C@@H](C(C(C1)CC2)(C)C)O)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C1)C([C@H]2O)(C)C.[K+]
• InChI: InChI=1S/C10H16O3.K/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13;/h6-7,11H,3-5H2,1-2H3,(H,12,13);/q;+1/p-1/t6?,7-,10?;/m1./s1
• InChIKey: UFIWBABLZWTLAE-IROHFUMDSA-M

名称和登记号

名称

• IUPAC标准名: potassium (2R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
• IUPAC传统名: potassium (2R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

登记号

• PubChem SID: 164249245
• PubChem CID: 23702117

理论计算性质

• Acid pKa: 4.481583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28022757
• LogD (pH = 7.4): -1.486756
• Log P: 1.337058
• 摩尔折射率: 57.7146 cm^3
• 极化性: 18.746326 Å^3
• 极化表面积: 60.36 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

• 成盐信息: K+
• 分类: Derivatives & analogs of Natural Compounds