methyl 4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]benzoate

• ChemBase编号: 228177
• 分子式: C27H20O8
• 平均质量: 472.4429
• 单一同位素质量: 472.1158176
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(C(=O)OC)cc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C27H20O8/c1-32-17-9-7-15(8-10-17)19-13-34-26-23-18(14-3-5-16(6-4-14)27(31)33-2)11-22(29)35-21(23)12-20(28)24(26)25(19)30/h3-10,12-13,18,28H,11H2,1-2H3
• InChIKey: DRGAGIFQHMGHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]benzoate
• IUPAC传统名: methyl 4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9H,10H-pyrano[2,3-h]chromen-10-yl]benzoate

登记号

• PubChem SID: 164284087
• PubChem CID: 71755293

理论计算性质

• Acid pKa: 8.0563545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.862361
• LogD (pH = 7.4): 4.777772
• Log P: 4.8635554
• 摩尔折射率: 125.2505 cm^3
• 极化性: 47.97705 Å^3
• 极化表面积: 108.36 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