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

• ChemBase编号: 227079
• 分子式: C20H16O7
• 平均质量: 368.33684
• 单一同位素质量: 368.08960285
• SMILES: c12c(OC(C2c2cc(c(cc2)O)O)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)O)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H16O7/c1-2-25-20(24)18-15(10-7-8-12(21)13(22)9-10)16-17(27-18)11-5-3-4-6-14(11)26-19(16)23/h3-9,15,18,21-22H,2H2,1H3
• InChIKey: PKZNSRKLSOZQBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282989
• PubChem CID: 71754216

理论计算性质

• Acid pKa: 9.263374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1488712
• LogD (pH = 7.4): 2.1430762
• Log P: 2.1489456
• 摩尔折射率: 94.6936 cm^3
• 极化性: 36.49261 Å^3
• 极化表面积: 102.29 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