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

• ChemBase编号: 195267
• 分子式: C22H22O10
• 平均质量: 446.40408
• 单一同位素质量: 446.1212969
• SMILES: c1(=O)c2c(occ1c1ccc(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)cc1)cc(cc2O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
• InChIKey: OFUWGCQDMVDLIR-RECXWPGBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251177
• PubChem CID: 16398538

理论计算性质

• Acid pKa: 8.5334635
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 0.9542997
• LogD (pH = 7.4): 0.9241371
• Log P: 0.9546983
• 摩尔折射率: 108.3096 cm^3
• 极化性: 42.729107 Å^3
• 极化表面积: 155.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds