methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[3-(acetyloxy)-5-iodophenoxy]oxane-2-carboxylate

• ChemBase编号: 159013
• 分子式: C21H23IO12
• 平均质量: 594.30459
• 单一同位素质量: 594.02342418
• SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Oc1cc(cc(c1)OC(=O)C)I
• Canonical SMILES: COC(=O)[C@H]1O[C@H](Oc2cc(I)cc(c2)OC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H23IO12/c1-9(23)29-14-6-13(22)7-15(8-14)33-21-19(32-12(4)26)17(31-11(3)25)16(30-10(2)24)18(34-21)20(27)28-5/h6-8,16-19,21H,1-5H3/t16-,17-,18-,19+,21+/m1/s1
• InChIKey: HHCLYQKBEARFJZ-TYZHSBRISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[3-(acetyloxy)-5-iodophenoxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[3-(acetyloxy)-5-iodophenoxy]oxane-2-carboxylate
• 别名: 3-(Acetyloxy)-5-iodophenyl-β-D-glucopyranosiduronic Acid Methyl Ester Triacetate; 3-(Acetyloxy)-5-iodophenol-2',3',4'-tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• CAS号: 490028-21-2
• PubChem SID: 162253148
• PubChem CID: 71312772

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7273626
• LogD (pH = 7.4): 1.7273626
• Log P: 1.7273626
• 摩尔折射率: 116.7692 cm^3
• 极化性: 48.11473 Å^3
• 极化表面积: 149.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - A166000

Intermediate for the synthesis of glucuronide conjugates of trans-Resveratrol

参考文献

• Learmonth, D.A., et al.: Bioconjug. Chem., 14, 262 (2003)