(3S,4S,6S)-3-hexyl-4-hydroxy-6-undecyloxan-2-one

• ChemBase编号: 169990
• 分子式: C22H42O3
• 平均质量: 354.56708
• 单一同位素质量: 354.3133952
• SMILES: C1(=O)[C@H]([C@H](C[C@@H](O1)CCCCCCCCCCC)O)CCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@H]1C[C@H](O)[C@@H](C(=O)O1)CCCCCC
• InChI: InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20-,21-/m0/s1
• InChIKey: LRXRIVSWHMVULO-ACRUOGEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S,6S)-3-hexyl-4-hydroxy-6-undecyloxan-2-one
• IUPAC传统名: (3S,4S,6S)-3-hexyl-4-hydroxy-6-undecyloxan-2-one
• 别名: (3S,4S,6S)-3-Hexyl-3,4,5,6-tetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one; [3S-(3α,4α,6β)]-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one

登记号

• CAS号: 68711-33-1
• PubChem SID: 162264122
• PubChem CID: 14607532

理论计算性质

• Acid pKa: 14.610312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.99656
• LogD (pH = 7.4): 6.99656
• Log P: 6.99656
• 摩尔折射率: 104.3123 cm^3
• 极化性: 41.90784 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H297900

A product from thermal and hydrolytic degradation of Orlistat (O686500).

参考文献

• Stalder, H., et al.: Helv. Chimica Acta, 75, 1593 (1992).