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

• ChemBase编号: 228089
• 分子式: C25H18O7
• 平均质量: 430.40622
• 单一同位素质量: 430.10525292
• SMILES: c12c(c3c(OC(=O)CC3c3cc(O)ccc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc(c1)O
• InChI: InChI=1S/C25H18O7/c1-30-16-7-5-13(6-8-16)18-12-31-25-22-17(14-3-2-4-15(26)9-14)10-21(28)32-20(22)11-19(27)23(25)24(18)29/h2-9,11-12,17,26-27H,10H2,1H3
• InChIKey: AUTYPNIJXCTDCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283999
• PubChem CID: 71755206

理论计算性质

• Acid pKa: 8.038684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.555269
• LogD (pH = 7.4): 4.4667926
• Log P: 4.5565133
• 摩尔折射率: 115.2061 cm^3
• 极化性: 44.14659 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds