methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{3-[(5R)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]phenoxy}oxane-2-carboxylate

• ChemBase编号: 171109
• 分子式: C23H27NO12
• 平均质量: 509.45998
• 单一同位素质量: 509.15332531
• SMILES: c1c(cccc1[C@@H]1CN(C(=O)O1)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2cccc(c2)[C@@H]2CN(C(=O)O2)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H27NO12/c1-11(25)31-17-18(32-12(2)26)20(33-13(3)27)22(36-19(17)21(28)30-5)34-15-8-6-7-14(9-15)16-10-24(4)23(29)35-16/h6-9,16-20,22H,10H2,1-5H3/t16-,17-,18-,19-,20+,22+/m0/s1
• InChIKey: BFDZQVMJLSKUIH-LTYIQVFOSA-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-{3-[(5R)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]phenoxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{3-[(5R)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]phenoxy}oxane-2-carboxylate
• 别名: (R)-3-[5-(N-Methyl-2-oxozolidonyl)]phenol 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester; (R)-5-(3-Hydroxyphenyl)-3-methyl-2-oxazolidinone2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164227019
• PubChem CID: 71749259

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.86698157
• LogD (pH = 7.4): 0.86698157
• Log P: 0.86698157
• 摩尔折射率: 114.413 cm^3
• 极化性: 46.85531 Å^3
• 极化表面积: 153.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-White Foam

详细说明

Toronto Research Chemicals - H950890

Intermediate for the oreparation of Phenylephrine Glucuronide.