methyl (2S,3S,4S,5R,6S)-6-{bis[(2H7)propan-2-yl](2H3)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 177014
• 分子式: C19H28O7
• 平均质量: 368.42142
• 单一同位素质量: 368.18350324
• SMILES: O1[C@@H](Oc2c(cccc2C(C)C)C(C)C)[C@@H](O)[C@H]([C@@H]([C@@H]1C(=O)OC)O)O
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2c(cccc2C(C)C)C(C)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H28O7/c1-9(2)11-7-6-8-12(10(3)4)16(11)25-19-15(22)13(20)14(21)17(26-19)18(23)24-5/h6-10,13-15,17,19-22H,1-5H3/t13-,14-,15+,17-,19+/m0/s1
• InChIKey: WYGDARKRJVGPEA-BBHOWBALSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-6-{bis[(^2H₇)propan-2-yl](^2H₃)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-6-{bis[(^2H₇)propan-2-yl](^2H₃)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 2,6-Bis(1-methylethyl)phenyl-d17 β-D-Glucopyranosiduronic Acid Methyl Ester; Propofol Glucuronide-d17 Methyl Ester

登记号

• PubChem SID: 164232924
• PubChem CID: 71751826

理论计算性质

• Acid pKa: 12.165677
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3577993
• LogD (pH = 7.4): 2.357792
• Log P: 2.3577993
• 摩尔折射率: 93.2014 cm^3
• 极化性: 37.60999 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - P829812

Labelled Propofol β-D-Glucuronide methyl ester (P829810). Propofol β-D-Glucuronide methyl ester is a precursor to metabolite Propofol β-D-Glucuronide (P829780).