methyl 4-{[7-({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}oxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-3-yl]oxy}benzoate

• ChemBase编号: 180856
• 分子式: C30H19F3O10
• 平均质量: 596.4610696
• 单一同位素质量: 596.09303147
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)COc1cc3oc(=O)cc(c3cc1)C)cc2)Oc1ccc(C(=O)OC)cc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)OC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C30H19F3O10/c1-15-11-24(34)42-22-12-18(7-9-20(15)22)39-14-25(35)40-19-8-10-21-23(13-19)43-28(30(31,32)33)27(26(21)36)41-17-5-3-16(4-6-17)29(37)38-2/h3-13H,14H2,1-2H3
• InChIKey: LYHPDNHGPAYKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[7-({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}oxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-3-yl]oxy}benzoate
• IUPAC传统名: methyl 4-{[7-({2-[(4-methyl-2-oxochromen-7-yl)oxy]acetyl}oxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxy}benzoate

登记号

• PubChem SID: 164236766
• PubChem CID: 1635977

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.2640195
• LogD (pH = 7.4): 5.2640195
• Log P: 5.2640195
• 摩尔折射率: 142.9284 cm^3
• 极化性: 53.503838 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds