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

• ChemBase编号: 171697
• 分子式: C19H21IO11
• 平均质量: 552.26791
• 单一同位素质量: 552.01285949
• 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)O)I
• Canonical SMILES: COC(=O)[C@H]1O[C@H](Oc2cc(O)cc(c2)I)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H21IO11/c1-8(21)27-14-15(28-9(2)22)17(29-10(3)23)19(31-16(14)18(25)26-4)30-13-6-11(20)5-12(24)7-13/h5-7,14-17,19,24H,1-4H3/t14-,15-,16-,17+,19+/m1/s1
• InChIKey: OASKASZRFUXVAA-RXYDEIHYSA-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-hydroxy-5-iodophenoxy)oxane-2-carboxylate
• IUPAC传统名: methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
• 别名: 3-Hydroxy-5-iodophenyl-β-D-glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate; 3-Hydroxy-5-iodophenyl-2’,3’,4’-tri-O-acetyl-β-D-glucuronide Methyl Ester; 5-Iodoresorcinol-2',3',4'-tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• CAS号: 490028-20-1
• PubChem SID: 164227607
• PubChem CID: 71749517

理论计算性质

• Acid pKa: 8.798921
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8163197
• LogD (pH = 7.4): 1.7996533
• Log P: 1.8165364
• 摩尔折射率: 107.6177 cm^3
• 极化性: 44.270313 Å^3
• 极化表面积: 143.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - I719510

Intermediate for the synthesis of glucuronide conjugates of trans-Resveratrol

参考文献

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