methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 192826
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20O7/c1-4-13-7-15-18(9-17(13)26-10-20(23)25-3)29-12(2)21(22(15)24)14-5-6-16-19(8-14)28-11-27-16/h5-9H,4,10-11H2,1-3H3
• InChIKey: XTSOOIAQTYIDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164248736
• PubChem CID: 1784549

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5870707
• LogD (pH = 7.4): 3.5870707
• Log P: 3.5870707
• 摩尔折射率: 104.2853 cm^3
• 极化性: 40.18739 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 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