methyl 5-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylate

• ChemBase编号: 222865
• 分子式: C21H20O8
• 平均质量: 400.3787
• 单一同位素质量: 400.1158176
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1oc(C(=O)OC)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C21H20O8/c1-11-14-6-8-16(27-10-13-5-7-17(28-13)21(24)26-4)12(2)19(14)29-20(23)15(11)9-18(22)25-3/h5-8H,9-10H2,1-4H3
• InChIKey: OTYYQZZPZOKJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)furan-2-carboxylate

登记号

• PubChem SID: 164278775
• PubChem CID: 45490530

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8124735
• LogD (pH = 7.4): 2.8124735
• Log P: 2.8124735
• 摩尔折射率: 101.6339 cm^3
• 极化性: 39.104664 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: Derivatives & analogs of Natural Compounds