ethyl 5-[4-(butanoyloxy)-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate

• ChemBase编号: 183174
• 分子式: C23H24O8
• 平均质量: 428.43186
• 单一同位素质量: 428.14711773
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)OC(=O)CCC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCCC(=O)Oc1c(c2ccc(o2)C(=O)OCC)c(=O)oc2c1cc(CC)c(c2)OC
• InChI: InChI=1S/C23H24O8/c1-5-8-19(24)31-21-14-11-13(6-2)17(27-4)12-18(14)30-23(26)20(21)15-9-10-16(29-15)22(25)28-7-3/h9-12H,5-8H2,1-4H3
• InChIKey: WRGNFCVAHOYJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[4-(butanoyloxy)-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[4-(butanoyloxy)-6-ethyl-7-methoxy-2-oxochromen-3-yl]furan-2-carboxylate

登记号

• PubChem SID: 164239084
• PubChem CID: 1548044

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 3.894683
• LogD (pH = 7.4): 3.894683
• Log P: 3.894683
• 摩尔折射率: 111.4201 cm^3
• 极化性: 42.822407 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds