prop-2-en-1-yl (3S,5S,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 172104
• 分子式: C25H26O9
• 平均质量: 470.46854
• 单一同位素质量: 470.15768241
• SMILES: O1[C@H]([C@H](O)C([C@@H](C1C(=O)OCC=C)O)O)OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
• Canonical SMILES: C=CCOC(=O)C1O[C@@H](OC(=O)C(c2cccc(c2)C(=O)c2ccccc2)C)[C@@H](C([C@@H]1O)O)O
• InChI: InChI=1S/C25H26O9/c1-3-12-32-24(31)22-20(28)19(27)21(29)25(33-22)34-23(30)14(2)16-10-7-11-17(13-16)18(26)15-8-5-4-6-9-15/h3-11,13-14,19-22,25,27-29H,1,12H2,2H3/t14?,19?,20-,21-,22?,25-/m0/s1
• InChIKey: OZBPANSTJDBACD-PIWNHGSISA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (3S,5S,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: prop-2-en-1-yl (3S,5S,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 1-(3-Benzoly-α-methylbenzeneacetate)-β-D-glucopyranuronic Acid Allyl Ester; dl-Ketoprofen Glucuronide Allyl Ester; Ketoprofen Allyl Glucuronate; rac Ketoprofen β-D-Glucuronide Allyl Ester

登记号

• PubChem SID: 164228014
• PubChem CID: 46782027

理论计算性质

• Acid pKa: 12.1619835
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.5426836
• LogD (pH = 7.4): 2.5426762
• Log P: 2.5426838
• 摩尔折射率: 118.746 cm^3
• 极化性: 47.262222 Å^3
• 极化表面积: 139.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Off-White Solid