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

• ChemBase编号: 227597
• 分子式: C34H28O8
• 平均质量: 564.58132
• 单一同位素质量: 564.17841786
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(cc3)OCCc3ccc(cc3)OC)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCOc1ccc(cc1)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C34H28O8/c1-38-23-9-3-20(4-10-23)15-16-40-25-13-7-21(8-14-25)26-17-30(36)42-29-18-28(35)32-33(37)27(19-41-34(32)31(26)29)22-5-11-24(39-2)12-6-22/h3-14,18-19,26,35H,15-17H2,1-2H3
• InChIKey: XUFSMLRMXFILAW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283507
• PubChem CID: 71754724

理论计算性质

• Acid pKa: 8.0563545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.556676
• LogD (pH = 7.4): 6.472087
• Log P: 6.5578704
• 摩尔折射率: 155.5192 cm^3
• 极化性: 59.916843 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 8
• 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