ethyl 5-(7-hydroxy-2,5-dimethyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 183442
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2C)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=O)c(C)cc(c2)O
• InChI: InChI=1S/C18H16O6/c1-4-22-18(21)13-6-5-12(24-13)16-10(3)23-14-8-11(19)7-9(2)15(14)17(16)20/h5-8,19H,4H2,1-3H3
• InChIKey: OHTODRBRTLVGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-hydroxy-2,5-dimethyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-(7-hydroxy-2,5-dimethyl-4-oxochromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164239352
• PubChem CID: 5420863

理论计算性质

• Acid pKa: 6.558472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0538995
• LogD (pH = 7.4): 2.2102716
• Log P: 3.0900297
• 摩尔折射率: 87.6237 cm^3
• 极化性: 32.676342 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4
• 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