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

• ChemBase编号: 227695
• 分子式: C28H24O7
• 平均质量: 472.48596
• 单一同位素质量: 472.15220311
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(OC(C)C)cc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C28H24O7/c1-15(2)34-19-10-6-16(7-11-19)20-12-24(30)35-23-13-22(29)26-27(31)21(14-33-28(26)25(20)23)17-4-8-18(32-3)9-5-17/h4-11,13-15,20,29H,12H2,1-3H3
• InChIKey: CDDHAXIBBPNNSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283605
• PubChem CID: 71754818

理论计算性质

• Acid pKa: 8.0563545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.4745955
• LogD (pH = 7.4): 5.390007
• Log P: 5.47579
• 摩尔折射率: 128.8558 cm^3
• 极化性: 49.72916 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5
• 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