methyl (6S)-6-hydroxy-8-methoxy(5,5,6,7,7-2H5)octanoate

• ChemBase编号: 170743
• 分子式: C10H20O4
• 平均质量: 204.2634
• 单一同位素质量: 204.13615912
• SMILES: C(=O)(CCCC[C@@H](CCOC)O)OC
• Canonical SMILES: COCC[C@H](CCCCC(=O)OC)O
• InChI: InChI=1S/C10H20O4/c1-13-8-7-9(11)5-3-4-6-10(12)14-2/h9,11H,3-8H2,1-2H3/t9-/m0/s1
• InChIKey: RYOMNORHIXLLKX-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (6S)-6-hydroxy-8-methoxy(5,5,6,7,7-^2H₅)octanoate
• IUPAC传统名: methyl (6S)-6-hydroxy-8-methoxy(5,5,6,7,7-^2H₅)octanoate
• 别名: (6S)-6-Hydroxy-8-methoxy-octanoic Acid Methyl Ester-d5

登记号

• PubChem SID: 164226653
• PubChem CID: 71749119

理论计算性质

• Acid pKa: 15.187109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59286284
• LogD (pH = 7.4): 0.59286284
• Log P: 0.59286284
• 摩尔折射率: 53.3505 cm^3
• 极化性: 21.262857 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloroform; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator