ethyl 3-(4-hydroxy-3-methoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226898
• 分子式: C21H18O7
• 平均质量: 382.36342
• 单一同位素质量: 382.10525292
• SMILES: c12c(OC(C2c2cc(c(cc2)O)OC)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)OC)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H18O7/c1-3-26-21(24)19-16(11-8-9-13(22)15(10-11)25-2)17-18(28-19)12-6-4-5-7-14(12)27-20(17)23/h4-10,16,19,22H,3H2,1-2H3
• InChIKey: GRRRBCDZKYFAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-3-methoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(4-hydroxy-3-methoxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282808
• PubChem CID: 71754045

理论计算性质

• Acid pKa: 9.934363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2948236
• LogD (pH = 7.4): 2.2935808
• Log P: 2.2948396
• 摩尔折射率: 99.1759 cm^3
• 极化性: 38.39368 Å^3
• 极化表面积: 91.29 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