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

• ChemBase编号: 213423
• 分子式: C22H22O9
• 平均质量: 430.40468
• 单一同位素质量: 430.12638228
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-9-18(24)30-16-8-13(6-7-14(15)16)29-22-21(27)20(26)19(25)17(10-23)31-22/h2-9,17,19-23,25-27H,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
• InChIKey: DQIVYFNWBDHNFD-MIUGBVLSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269333
• PubChem CID: 16405039

理论计算性质

• Acid pKa: 12.20014
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.48725343
• LogD (pH = 7.4): 0.48724663
• Log P: 0.48725352
• 摩尔折射率: 115.6898 cm^3
• 极化性: 42.083473 Å^3
• 极化表面积: 134.91 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: Derivatives & analogs of Natural Compounds