prop-2-en-1-yl (3S,5S,6S)-3,4,5-trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylate

• ChemBase编号: 179289
• 分子式: C17H28O8
• 平均质量: 360.39942
• 单一同位素质量: 360.17841786
• SMILES: O1[C@H]([C@H](O)C([C@@H](C1C(=O)OCC=C)O)O)OC(=O)C(CCC)CCC
• Canonical SMILES: C=CCOC(=O)C1O[C@@H](OC(=O)C(CCC)CCC)[C@@H](C([C@@H]1O)O)O
• InChI: InChI=1S/C17H28O8/c1-4-7-10(8-5-2)15(21)25-17-13(20)11(18)12(19)14(24-17)16(22)23-9-6-3/h6,10-14,17-20H,3-5,7-9H2,1-2H3/t11?,12-,13-,14?,17-/m0/s1
• InChIKey: UEAJQCGOZOSZBC-SGJWWCBWSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (3S,5S,6S)-3,4,5-trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylate
• IUPAC传统名: prop-2-en-1-yl (3S,5S,6S)-3,4,5-trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylate
• 别名: Valproic Acid β-D-Glucuronide Allyl Ester

登记号

• PubChem SID: 164235199
• PubChem CID: 71752851

理论计算性质

• Acid pKa: 12.161994
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7278013
• LogD (pH = 7.4): 1.7277939
• Log P: 1.7278014
• 摩尔折射率: 86.4795 cm^3
• 极化性: 35.301834 Å^3
• 极化表面积: 122.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DCM; DMSO; Methanol,
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - V094780

A derivative of Valproic acid β-D-glucuronide.

参考文献

• Wong, H., et al.: Drug Metab. Dispos., 35, 1380 (2007)