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

• ChemBase编号: 227756
• 分子式: C28H24O9
• 平均质量: 504.48476
• 单一同位素质量: 504.14203235
• SMILES: c12c(c3C(c4cc(c(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(c(c1)OC)OC
• InChI: InChI=1S/C28H24O9/c1-32-16-7-5-14(6-8-16)18-13-36-28-24-17(15-9-21(33-2)27(35-4)22(10-15)34-3)11-23(30)37-20(24)12-19(29)25(28)26(18)31/h5-10,12-13,17,29H,11H2,1-4H3
• InChIKey: JFVVQUNXJXHPDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283666
• PubChem CID: 71754876

理论计算性质

• Acid pKa: 8.056353
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.38587
• LogD (pH = 7.4): 4.301281
• Log P: 4.3870645
• 摩尔折射率: 132.6148 cm^3
• 极化性: 51.12882 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