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

• ChemBase编号: 191828
• 分子式: C23H32O7
• 平均质量: 420.49598
• 单一同位素质量: 420.21480336
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC(C)C)(O)C)C(=O)OCC(C)C)c1cc(O)ccc1
• Canonical SMILES: CC(COC(=O)C1C(=O)CC(C(C1c1cccc(c1)O)C(=O)OCC(C)C)(C)O)C
• InChI: InChI=1S/C23H32O7/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-7-6-8-16(24)9-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3
• InChIKey: ILBYLONDTKJWFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247738
• PubChem CID: 3825811

理论计算性质

• Acid pKa: 9.447393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7822275
• LogD (pH = 7.4): 3.7784224
• Log P: 3.548943
• 摩尔折射率: 110.4298 cm^3
• 极化性: 43.776806 Å^3
• 极化表面积: 110.13 Å^2
• 可自由旋转的化学键: 9
• 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