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

• ChemBase编号: 174323
• 分子式: C21H24O12
• 平均质量: 468.40806
• 单一同位素质量: 468.12677621
• SMILES: O1[C@@H](Oc2ccccc2C(=O)OC)[C@H]([C@H]([C@@H]([C@@H]1C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccccc2C(=O)OC)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H24O12/c1-10(22)29-15-16(30-11(2)23)18(31-12(3)24)21(33-17(15)20(26)28-5)32-14-9-7-6-8-13(14)19(25)27-4/h6-9,15-18,21H,1-5H3/t15-,16-,17-,18+,21+/m0/s1
• InChIKey: GCFDADXDOSHULB-ARWBCWGVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(methoxycarbonyl)phenoxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(methoxycarbonyl)phenoxy]oxane-2-carboxylate
• 别名: 2-(Methoxycarbonyl)phenyl β-D-Glucopyranosiduronic Acid Methyl Triacetate Ester; Ο-carboxyphenyl β-D-Glucopyranosiduronic Αcid Triacetate Dimethyl Ester.; Methyl Salicylate β-D-O-Glucuronide Triacetate Methyl Ester

登记号

• CAS号: 101231-54-3
• PubChem SID: 164230233
• PubChem CID: 71750606

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1946342
• LogD (pH = 7.4): 1.1946342
• Log P: 1.1946342
• 摩尔折射率: 104.2996 cm^3
• 极化性: 42.738815 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: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: Pale-brown Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M326590

Intermediate in the synthesis of Aspirin metabolite.

参考文献

• Grootveld, M., et al.: Biochem. Pharmacol., 37, 271 (1988)
• Subbegowda, R., et al.: Cancer Res., 58, 2772 (1988)
• Yoshida, Y., et al.: Eur. J. Pharmacol., 349, 49 (1988)