1,3-bis(propan-2-yl) 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate

• ChemBase编号: 192358
• 分子式: C23H30O6
• 平均质量: 402.4807
• 单一同位素质量: 402.20423868
• SMILES: C1(C(C(C(=O)OC(C)C)C(=O)CC1(O)C)/C=C/c1ccccc1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C1C(=O)CC(C(C1/C=C/c1ccccc1)C(=O)OC(C)C)(C)O)C
• InChI: InChI=1S/C23H30O6/c1-14(2)28-21(25)19-17(12-11-16-9-7-6-8-10-16)20(22(26)29-15(3)4)23(5,27)13-18(19)24/h6-12,14-15,17,19-20,27H,13H2,1-5H3/b12-11+
• InChIKey: WAWRHMOJAIJNCG-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(propan-2-yl) 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-diisopropyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164248268
• PubChem CID: 5346833

理论计算性质

• Acid pKa: 11.418138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7539163
• LogD (pH = 7.4): 3.7538755
• Log P: 3.5205836
• 摩尔折射率: 109.6139 cm^3
• 极化性: 42.974964 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds