(1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

• ChemBase编号: 190058
• 分子式: C10H14O4
• 平均质量: 198.21576
• 单一同位素质量: 198.08920893
• SMILES: C1(=O)[C@@H]2C(C(C[C@@](O1)(C2)C)C)C(=O)O
• Canonical SMILES: O=C1O[C@]2(C[C@H]1C(C(=O)O)C(C2)C)C
• InChI: InChI=1S/C10H14O4/c1-5-3-10(2)4-6(9(13)14-10)7(5)8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)/t5?,6?,7?,10-/m1/s1
• InChIKey: BTIKJPRUQUGBSU-WNFCRHOISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
• IUPAC传统名: (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

登记号

• PubChem SID: 164245968
• PubChem CID: 16397425

理论计算性质

• Acid pKa: 4.2145786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34664854
• LogD (pH = 7.4): -2.0652347
• Log P: 0.9582494
• 摩尔折射率: 47.4499 cm^3
• 极化性: 19.06304 Å^3
• 极化表面积: 63.6 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