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

• ChemBase编号: 167777
• 分子式: C21H24O13
• 平均质量: 484.40746
• 单一同位素质量: 484.12169083
• SMILES: c1(cc(cc(c1)C(=O)OC)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)O
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2cc(O)cc(c2)C(=O)OC)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H24O13/c1-9(22)30-15-16(31-10(2)23)18(32-11(3)24)21(34-17(15)20(27)29-5)33-14-7-12(19(26)28-4)6-13(25)8-14/h6-8,15-18,21,25H,1-5H3/t15-,16-,17-,18+,21+/m0/s1
• InChIKey: CCZIKCXUEYMAFV-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-[3-hydroxy-5-(methoxycarbonyl)phenoxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[3-hydroxy-5-(methoxycarbonyl)phenoxy]oxane-2-carboxylate
• 别名: α-Resorcylic Acid 3-O-β-D-Glucuronide Triacetyl Dimethyl Diester; 5-Carboxyresorcinol 3-O-β-D-Glucuronide Triacetyl Dimethyl Diester; 3,5-Dihydroxybenzoic Acid 3-O-(2,3,4-Tri-O-acetyl-β-D-glucuronide) Dimethyl Diester

登记号

• PubChem SID: 162261910
• PubChem CID: 71316227

理论计算性质

• Acid pKa: 9.043551
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.89094555
• LogD (pH = 7.4): 0.88138133
• Log P: 0.8910689
• 摩尔折射率: 106.2805 cm^3
• 极化性: 43.419804 Å^3
• 极化表面积: 170.19 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: Dichloromethane
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - D451730

Protected 3,5-Dihydroxybenzoic Acid 3-O-β-D-Glucuronide (D451705). A possible glucuronide metabolite of alkylresorcinol in humans.