methyl 5-(7-{[5-(methoxycarbonyl)furan-2-yl]methoxy}-2-methyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 181273
• 分子式: C23H18O9
• 平均质量: 438.38362
• 单一同位素质量: 438.09508216
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1oc(C(=O)OC)cc1)cc2)c1oc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(c(c2=O)c1ccc(o1)C(=O)OC)C
• InChI: InChI=1S/C23H18O9/c1-12-20(16-8-9-18(32-16)23(26)28-3)21(24)15-6-4-13(10-19(15)30-12)29-11-14-5-7-17(31-14)22(25)27-2/h4-10H,11H2,1-3H3
• InChIKey: DAIKPDXKLLBVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(7-{[5-(methoxycarbonyl)furan-2-yl]methoxy}-2-methyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: methyl 5-(7-{[5-(methoxycarbonyl)furan-2-yl]methoxy}-2-methyl-4-oxochromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164237183
• PubChem CID: 984058

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0738924
• LogD (pH = 7.4): 3.0738924
• Log P: 3.0738924
• 摩尔折射率: 111.2225 cm^3
• 极化性: 41.955227 Å^3
• 极化表面积: 114.41 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: Derivatives & analogs of Natural Compounds