1,3-dimethyl 4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase编号: 191296
• 分子式: C17H20O7
• 平均质量: 336.3365
• 单一同位素质量: 336.12090298
• SMILES: C1(C(C(CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc(O)ccc1
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1cccc(c1)O)C(=O)OC)(C)O
• InChI: InChI=1S/C17H20O7/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-5-4-6-10(18)7-9/h4-7,12-14,18,22H,8H2,1-3H3
• InChIKey: QIHKTGHTTJOXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164247206
• PubChem CID: 3734251

理论计算性质

• Acid pKa: 9.447905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2936212
• LogD (pH = 7.4): 1.2898206
• Log P: 1.0603366
• 摩尔折射率: 82.9414 cm^3
• 极化性: 32.79394 Å^3
• 极化表面积: 110.13 Å^2
• 可自由旋转的化学键: 5
• 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