10-(6-chloro-4-oxo-4H-chromen-3-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227462
• 分子式: C28H17ClO8
• 平均质量: 516.88278
• 单一同位素质量: 516.06119518
• SMILES: c12c(c3C(c4c(=O)c5c(oc4)ccc(c5)Cl)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C28H17ClO8/c1-34-15-5-2-13(3-6-15)18-11-36-28-24-16(9-23(31)37-22(24)10-20(30)25(28)27(18)33)19-12-35-21-7-4-14(29)8-17(21)26(19)32/h2-8,10-12,16,30H,9H2,1H3
• InChIKey: LWLYSAGYEQZDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(6-chloro-4-oxo-4H-chromen-3-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 10-(6-chloro-4-oxochromen-3-yl)-5-hydroxy-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283372
• PubChem CID: 71754593

理论计算性质

• Acid pKa: 8.05619
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.041292
• LogD (pH = 7.4): 4.956674
• Log P: 5.042487
• 摩尔折射率: 132.576 cm^3
• 极化性: 50.74473 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds