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

• ChemBase编号: 227500
• 分子式: C25H18O7
• 平均质量: 430.40622
• 单一同位素质量: 430.10525292
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(cc3)O)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)O
• InChI: InChI=1S/C25H18O7/c1-30-16-8-4-14(5-9-16)18-12-31-25-22-17(13-2-6-15(26)7-3-13)10-21(28)32-20(22)11-19(27)23(25)24(18)29/h2-9,11-12,17,26-27H,10H2,1H3
• InChIKey: BVNIHWLSCIATLW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283410
• PubChem CID: 71754631

理论计算性质

• Acid pKa: 8.040881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.555275
• LogD (pH = 7.4): 4.4672885
• Log P: 4.5565133
• 摩尔折射率: 115.2061 cm^3
• 极化性: 44.146564 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