methyl 3-(benzyloxy)-2-[2-(benzyloxy)-3-methoxy-6-(methoxycarbonyl)phenyl]-4-methoxybenzoate

• ChemBase编号: 166913
• 分子式: C32H30O8
• 平均质量: 542.5758
• 单一同位素质量: 542.19406792
• SMILES: c1c(c(c(c(c1)C(=O)OC)c1c(ccc(c1OCc1ccccc1)OC)C(=O)OC)OCc1ccccc1)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1c1c(ccc(c1OCc1ccccc1)OC)C(=O)OC)OCc1ccccc1)OC
• InChI: InChI=1S/C32H30O8/c1-35-25-17-15-23(31(33)37-3)27(29(25)39-19-21-11-7-5-8-12-21)28-24(32(34)38-4)16-18-26(36-2)30(28)40-20-22-13-9-6-10-14-22/h5-18H,19-20H2,1-4H3
• InChIKey: QITDTDYVLWWJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(benzyloxy)-2-[2-(benzyloxy)-3-methoxy-6-(methoxycarbonyl)phenyl]-4-methoxybenzoate
• IUPAC传统名: methyl 3-(benzyloxy)-2-[2-(benzyloxy)-3-methoxy-6-(methoxycarbonyl)phenyl]-4-methoxybenzoate
• 别名: 6,6'-Dibenzyloxy-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-dicarboxylic Acid 2,2'-Dimethyl Ester; 6,6'-Dibenzyloxy-5,5'-dimethoxy-2,2'-diphenic Acid Dimethyl Ester

登记号

• PubChem SID: 162261046
• PubChem CID: 14846827

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.4456863
• LogD (pH = 7.4): 6.4456863
• Log P: 6.4456863
• 摩尔折射率: 150.3228 cm^3
• 极化性: 59.38194 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - D417995

Taspine intermediate