3-(2,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 213124
• 分子式: C27H24O9
• 平均质量: 492.47406
• 单一同位素质量: 492.14203235
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)c1cc(c(c(c1)OC)OC)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc2ccc(cc2oc1=O)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H24O9/c1-30-17-8-9-19(22(13-17)31-2)20-10-15-6-7-18(14-21(15)36-27(20)29)35-26(28)16-11-23(32-3)25(34-5)24(12-16)33-4/h6-14H,1-5H3
• InChIKey: WZDDDNVFODJEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164269034
• PubChem CID: 4966642

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.3245263
• LogD (pH = 7.4): 4.3245263
• Log P: 4.3245263
• 摩尔折射率: 130.1196 cm^3
• 极化性: 50.145306 Å^3
• 极化表面积: 98.75 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