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

• ChemBase编号: 228048
• 分子式: C28H24O9
• 平均质量: 504.48476
• 单一同位素质量: 504.14203235
• SMILES: c12c(c3C(c4c(cc(c(c4)OC)OC)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C28H24O9/c1-32-15-7-5-14(6-8-15)18-13-36-28-25-17(16-9-21(34-3)22(35-4)12-20(16)33-2)10-24(30)37-23(25)11-19(29)26(28)27(18)31/h5-9,11-13,17,29H,10H2,1-4H3
• InChIKey: AKYLNLHWZLXLBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283958
• PubChem CID: 71755166

理论计算性质

• Acid pKa: 8.05628
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.38587
• LogD (pH = 7.4): 4.301268
• Log P: 4.3870645
• 摩尔折射率: 132.6148 cm^3
• 极化性: 51.12663 Å^3
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 6
• 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