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

• ChemBase编号: 227889
• 分子式: C27H22O8
• 平均质量: 474.45878
• 单一同位素质量: 474.13146766
• SMILES: c12c(c3C(c4c(c(OC)ccc4)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H22O8/c1-31-15-9-7-14(8-10-15)18-13-34-27-23-17(16-5-4-6-20(32-2)26(16)33-3)11-22(29)35-21(23)12-19(28)24(27)25(18)30/h4-10,12-13,17,28H,11H2,1-3H3
• InChIKey: KKBNUCMIKKFSOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283799
• PubChem CID: 71755008

理论计算性质

• Acid pKa: 8.05628
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.5435414
• LogD (pH = 7.4): 4.458939
• Log P: 4.544736
• 摩尔折射率: 126.1516 cm^3
• 极化性: 48.589394 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 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