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

• ChemBase编号: 222165
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C18H16O6/c1-10-8-16(19)24-17-11(2)14(7-5-13(10)17)22-9-12-4-6-15(23-12)18(20)21-3/h4-8H,9H2,1-3H3
• InChIKey: HNQXSHGXMJLOBO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278075
• PubChem CID: 39377729

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1467023
• LogD (pH = 7.4): 3.1467023
• Log P: 3.1467023
• 摩尔折射率: 86.2413 cm^3
• 极化性: 32.759712 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 5
• 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