methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate

• ChemBase编号: 171240
• 分子式: C23H20O7
• 平均质量: 408.4007
• 单一同位素质量: 408.12090298
• SMILES: c12cccc3c1c1c(cc3)ccc(c1cc2)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c4c2ccc2c4c(cc3)ccc2)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H20O7/c1-28-22(27)21-19(25)18(24)20(26)23(30-21)29-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10,18-21,23-26H,1H3/t18-,19-,20+,21-,23+/m0/s1
• InChIKey: QBUWXDUHRNYSFD-KHYDEXNFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate
• 别名: 1-Pyrenyl β-D-Glucopyranosiduronic Acid Methyl Ester; 1-Hydroxypyrene β-D-Glucuronide Methyl Ester

登记号

• PubChem SID: 164227150
• PubChem CID: 71749319

理论计算性质

• 极化性: 45.55442 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.165675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1784625
• LogD (pH = 7.4): 2.178455
• Log P: 2.1784627
• 摩尔折射率: 105.4844 cm^3

分子性质

理化性质

• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - H952760

An intermediate for the prepararion of 1-Hydroxypyrene β-D-Glucuronide, a metabolite of 1-Hydroxypyrene.