(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-bis(propan-2-yl)phenoxy]oxane-2-carboxylic acid

• ChemBase编号: 171090
• 分子式: C18H26O8
• 平均质量: 370.39424
• 单一同位素质量: 370.16276779
• SMILES: O(c1c(cc(cc1C(C)C)O)C(C)C)[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1O[C@@H](Oc2c(cc(cc2C(C)C)O)C(C)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18+/m0/s1
• InChIKey: OCSNDZGMSQTRGL-RUKPJNHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-bis(propan-2-yl)phenoxy]oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2,6-diisopropylphenoxy)oxane-2-carboxylic acid
• 别名: 4-Hydroxy-2,6-bis(1-methylethyl)phenol β-D-Glucopyranosiduronic Acid; 4-Hydroxy Propofol 1-O-β-D-Glucuronide

登记号

• CAS号: 114991-25-2
• PubChem SID: 164227000
• PubChem CID: 29981923

理论计算性质

• Acid pKa: 3.560134
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.025467016
• LogD (pH = 7.4): -1.4492772
• Log P: 1.90834
• 摩尔折射率: 90.4132 cm^3
• 极化性: 36.036324 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 197-200°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H950775

A metabolite of Propofol. Anesthetic (intravenous).

参考文献

• Davies, M., et al.: Biochem. J., 257, 603 (1989)
• Eriksson, O., et al.: Biochem. Pharmacol., 44, 391 (1989)
• Bryson, H., et al.: Drugs, 50, 513, (1989)
• Raoof, A., et al.: Eur. J. Clin. Pharmacol., 50, 91(1996)