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

• ChemBase编号: 171104
• 分子式: C19H28O8
• 平均质量: 384.42082
• 单一同位素质量: 384.17841786
• 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)OC
• Canonical SMILES: COC(=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/C19H28O8/c1-8(2)11-6-10(20)7-12(9(3)4)16(11)26-19-15(23)13(21)14(22)17(27-19)18(24)25-5/h6-9,13-15,17,19-23H,1-5H3/t13-,14-,15+,17-,19+/m0/s1
• InChIKey: FRCAAAQFCDQCPR-BBHOWBALSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164227014
• PubChem CID: 71749257

理论计算性质

• Acid pKa: 10.002033
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.0542204
• LogD (pH = 7.4): 2.0531552
• Log P: 2.054234
• 摩尔折射率: 95.1823 cm^3
• 极化性: 38.101498 Å^3
• 极化表面积: 125.68 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: DMSO

详细说明

Toronto Research Chemicals - H950840

Protected Propofol metabolite.