7-ethoxy-5-hydroxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

• ChemBase编号: 182328
• 分子式: C23H24O10
• 平均质量: 460.43066
• 单一同位素质量: 460.13694697
• SMILES: c1(=O)c2c(occ1c1ccc(OC3C(C(C(C(O3)CO)O)O)O)cc1)cc(cc2O)OCC
• Canonical SMILES: CCOc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C23H24O10/c1-2-30-13-7-15(25)18-16(8-13)31-10-14(19(18)26)11-3-5-12(6-4-11)32-23-22(29)21(28)20(27)17(9-24)33-23/h3-8,10,17,20-25,27-29H,2,9H2,1H3
• InChIKey: PHTZWFITMNFQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethoxy-5-hydroxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
• IUPAC传统名: 7-ethoxy-5-hydroxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

登记号

• PubChem SID: 164238238
• PubChem CID: 6305599

理论计算性质

• Acid pKa: 8.529162
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 1.3111037
• LogD (pH = 7.4): 1.2806518
• Log P: 1.3115063
• 摩尔折射率: 113.0582 cm^3
• 极化性: 44.554127 Å^3
• 极化表面积: 155.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds