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

• ChemBase编号: 227959
• 分子式: C25H17ClO7
• 平均质量: 464.85128
• 单一同位素质量: 464.06628056
• SMILES: c12c(c3C(c4cc(c(cc4)O)Cl)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C25H17ClO7/c1-31-14-5-2-12(3-6-14)16-11-32-25-22-15(13-4-7-18(27)17(26)8-13)9-21(29)33-20(22)10-19(28)23(25)24(16)30/h2-8,10-11,15,27-28H,9H2,1H3
• InChIKey: UTMSCRMJLVCNRR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283869
• PubChem CID: 71755079

理论计算性质

• Acid pKa: 7.6891584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.157774
• LogD (pH = 7.4): 4.963973
• Log P: 5.1605577
• 摩尔折射率: 120.0109 cm^3
• 极化性: 46.068474 Å^3
• 极化表面积: 102.29 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