2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

• ChemBase编号: 195047
• 分子式: C19H20O7
• 平均质量: 360.3579
• 单一同位素质量: 360.12090298
• SMILES: c1(C(=O)Oc2c(c(c(c(c2)C)C(=O)O)O)C)c(c(c(cc1C)OC)C)O
• Canonical SMILES: COc1cc(C)c(c(c1C)O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O
• InChI: InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)
• InChIKey: NMKBRSYSHBPUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid
• IUPAC传统名: 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

登记号

• PubChem SID: 164250957
• PubChem CID: 167666

理论计算性质

• Acid pKa: 2.843391
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.2781897
• LogD (pH = 7.4): 2.3898652
• Log P: 5.881148
• 摩尔折射率: 95.7069 cm^3
• 极化性: 35.678913 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds