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

• ChemBase编号: 129381
• 分子式: C27H30O15
• 平均质量: 594.5181
• 单一同位素质量: 594.15847026
• SMILES: c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)OC1C(C(C(C(O1)CO)O)O)O)C1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc3oc(cc(=O)c3c(c2C2OC(CO)C(C(C2O)O)O)O)c2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
• InChIKey: HGUVPEBGCAVWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• 别名: Isovitexin-7-O-glucoside; Saponaretin-7-O-glucoside; Saponarin

登记号

• CAS号: 20310-89-8
• PubChem SID: 162223675
• PubChem CID: 4636593
• 维基百科标题: Saponarin

理论计算性质

• Acid pKa: 7.99141
• 质子受体: 15
• 质子供体: 10
• LogD (pH = 5.5): -2.3200874
• LogD (pH = 7.4): -2.4202497
• Log P: -2.3186998
• 摩尔折射率: 138.1766 cm^3
• 极化性: 54.541706 Å^3
• 极化表面积: 256.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false