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

• ChemBase编号: 227259
• 分子式: C20H16O6
• 平均质量: 352.33744
• 单一同位素质量: 352.09468823
• SMILES: c12c(OC(C2c2ccc(cc2)O)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H16O6/c1-2-24-20(23)18-15(11-7-9-12(21)10-8-11)16-17(26-18)13-5-3-4-6-14(13)25-19(16)22/h3-10,15,18,21H,2H2,1H3
• InChIKey: VCOKWFAWHQTBPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283169
• PubChem CID: 71754390

理论计算性质

• Acid pKa: 9.494513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.452467
• LogD (pH = 7.4): 2.4490514
• Log P: 2.4525108
• 摩尔折射率: 92.7127 cm^3
• 极化性: 35.85246 Å^3
• 极化表面积: 82.06 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: Derivatives & analogs of Natural Compounds