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

• ChemBase编号: 227580
• 分子式: C29H26O8
• 平均质量: 502.51194
• 单一同位素质量: 502.16276779
• SMILES: c12c(c3C(c4cc(c(OC(C)C)cc4)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C29H26O8/c1-15(2)36-22-10-7-17(11-23(22)34-4)19-12-25(31)37-24-13-21(30)27-28(32)20(14-35-29(27)26(19)24)16-5-8-18(33-3)9-6-16/h5-11,13-15,19,30H,12H2,1-4H3
• InChIKey: MAICOOPCACCBHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283490
• PubChem CID: 71754708

理论计算性质

• Acid pKa: 8.056354
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.3169246
• LogD (pH = 7.4): 5.232335
• Log P: 5.318119
• 摩尔折射率: 135.319 cm^3
• 极化性: 52.26144 Å^3
• 极化表面积: 100.52 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