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

• ChemBase编号: 182986
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22O7/c1-4-14-9-16-19(11-18(14)29-12-21(24)26-3)30-13(2)22(23(16)25)15-5-6-17-20(10-15)28-8-7-27-17/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: VEOGWCUFEVYVEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238896
• PubChem CID: 984127

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4769697
• LogD (pH = 7.4): 3.4769697
• Log P: 3.4769697
• 摩尔折射率: 109.4758 cm^3
• 极化性: 42.02403 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: Derivatives & analogs of Natural Compounds