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

• ChemBase编号: 227429
• 分子式: C26H20O8
• 平均质量: 460.4322
• 单一同位素质量: 460.1158176
• SMILES: c12c(c3C(c4cc(c(cc4)O)OC)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)OC)O
• InChI: InChI=1S/C26H20O8/c1-31-15-6-3-13(4-7-15)17-12-33-26-23-16(14-5-8-18(27)20(9-14)32-2)10-22(29)34-21(23)11-19(28)24(26)25(17)30/h3-9,11-12,16,27-28H,10H2,1-2H3
• InChIKey: XMHDDNVFRFTCAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283339
• PubChem CID: 71754558

理论计算性质

• Acid pKa: 8.050672
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.3976316
• LogD (pH = 7.4): 4.3118067
• Log P: 4.398842
• 摩尔折射率: 121.6693 cm^3
• 极化性: 46.68425 Å^3
• 极化表面积: 111.52 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