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

• ChemBase编号: 191671
• 分子式: C23H32O7
• 平均质量: 420.49598
• 单一同位素质量: 420.21480336
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC(C)C)c1ccc(cc1)O)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)C1C(=O)CC(C(C1c1ccc(cc1)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)15-6-8-16(24)9-7-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3
• InChIKey: FVYWGRKLKFZUCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247581
• PubChem CID: 3726341

理论计算性质

• Acid pKa: 9.499365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.782233
• LogD (pH = 7.4): 3.778855
• Log P: 3.548943
• 摩尔折射率: 110.4298 cm^3
• 极化性: 43.77678 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