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

• ChemBase编号: 185007
• 分子式: C21H19BrO8
• 平均质量: 479.27476
• 单一同位素质量: 478.02632957
• SMILES: c1(c(=O)c2c(oc1)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)cc2)c1ccc(cc1)Br
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)Br)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H19BrO8/c22-11-3-1-10(2-4-11)14-9-28-15-7-12(5-6-13(15)17(14)24)29-21-20(27)19(26)18(25)16(8-23)30-21/h1-7,9,16,18-21,23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: BUAUQSRAMCNOPK-QNDFHXLGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240917
• PubChem CID: 16396154

理论计算性质

• Acid pKa: 12.20014
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.5346875
• LogD (pH = 7.4): 1.5346807
• Log P: 1.5346875
• 摩尔折射率: 107.4883 cm^3
• 极化性: 42.422092 Å^3
• 极化表面积: 125.68 Å^2
• 可自由旋转的化学键: 4
• 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