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

• ChemBase编号: 182214
• 分子式: C21H20O8
• 平均质量: 400.3787
• 单一同位素质量: 400.1158176
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)C)cc(c(c2)OC)CC
• InChI: InChI=1S/C21H20O8/c1-5-12-9-13-17(10-16(12)25-4)29-21(24)18(19(13)27-11(3)22)14-7-8-15(28-14)20(23)26-6-2/h7-10H,5-6H2,1-4H3
• InChIKey: FWUGHJCKEBFIHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238124
• PubChem CID: 1180555

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7495782
• LogD (pH = 7.4): 2.7495782
• Log P: 2.7495782
• 摩尔折射率: 102.1922 cm^3
• 极化性: 39.163517 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 8
• 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