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

• ChemBase编号: 227864
• 分子式: C23H16O6S
• 平均质量: 420.43454
• 单一同位素质量: 420.06675923
• SMILES: c12c(c3c(OC(=O)CC3c3cscc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cscc1
• InChI: InChI=1S/C23H16O6S/c1-27-14-4-2-12(3-5-14)16-10-28-23-20-15(13-6-7-30-11-13)8-19(25)29-18(20)9-17(24)21(23)22(16)26/h2-7,9-11,15,24H,8H2,1H3
• InChIKey: QCFXAWIMXVAZBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283774
• PubChem CID: 71754982

理论计算性质

• Acid pKa: 8.056333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.639326
• LogD (pH = 7.4): 4.554733
• Log P: 4.6405206
• 摩尔折射率: 110.331 cm^3
• 极化性: 42.21203 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 3
• 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