(1R,3S,4R)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

• ChemBase编号: 3508
• 分子式: C7H10O6
• 平均质量: 190.1507
• 单一同位素质量: 190.04773804
• SMILES: O[C@H]1C[C@@](O)(CC(=O)[C@@H]1O)C(=O)O
• Canonical SMILES: O[C@H]1C[C@@](O)(CC(=O)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7+/m0/s1
• InChIKey: WVMWZWGZRAXUBK-JLEYCGRDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
• IUPAC传统名: @3-dehydroquinic acid
• 别名: 3-Dehydroquinic Acid

登记号

• PubChem SID: 46508711; 160966947
• PubChem CID: 46936811

理论计算性质

JChem

• Acid pKa: 3.3044891
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.233844
• LogD (pH = 7.4): -5.4804006
• Log P: -2.05525
• 摩尔折射率: 38.6974 cm^3
• 极化性: 15.678432 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.05
• LOG S: 0.57
• 溶解度: 7.02e+02 g/l

详细说明

DrugBank - DB03868

Drug information: experimental