6-(4-methoxybenzoyl)-1,3,5-tris(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ol

• ChemBase编号: 187216
• 分子式: C36H36O6
• 平均质量: 564.66744
• 单一同位素质量: 564.25118887
• SMILES: C1(C(C=C(CC1(c1ccc(cc1)OC)C)c1ccc(cc1)OC)(c1ccc(cc1)OC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(C)CC(=CC(C1C(=O)c1ccc(cc1)OC)(O)c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C36H36O6/c1-35(27-10-18-31(41-4)19-11-27)22-26(24-6-14-29(39-2)15-7-24)23-36(38,28-12-20-32(42-5)21-13-28)34(35)33(37)25-8-16-30(40-3)17-9-25/h6-21,23,34,38H,22H2,1-5H3
• InChIKey: YZTLKJZQZFEQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxybenzoyl)-1,3,5-tris(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ol
• IUPAC传统名: 6-(4-methoxybenzoyl)-1,3,5-tris(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ol

登记号

• PubChem SID: 164243126
• PubChem CID: 2854083

理论计算性质

• Acid pKa: 13.24844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.461896
• LogD (pH = 7.4): 6.461895
• Log P: 6.461896
• 摩尔折射率: 163.9918 cm^3
• 极化性: 63.68821 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds