ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 227219
• 分子式: C22H20O8
• 平均质量: 412.3894
• 单一同位素质量: 412.1158176
• SMILES: c12c(OC(C2c2cc(c(c(c2)OC)O)OC)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc(OC)c(c(c1)OC)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H20O8/c1-4-28-22(25)20-16(11-9-14(26-2)18(23)15(10-11)27-3)17-19(30-20)12-7-5-6-8-13(12)29-21(17)24/h5-10,16,20,23H,4H2,1-3H3
• InChIKey: WOHIOZRUSDRWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164283129
• PubChem CID: 71754351

理论计算性质

• Acid pKa: 9.327888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1371043
• LogD (pH = 7.4): 2.132108
• Log P: 2.1371682
• 摩尔折射率: 105.6391 cm^3
• 极化性: 40.93892 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 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