methyl (3R,5S,7s)-adamantane-1-carboxylate

• ChemBase编号: 159532
• 分子式: C12H18O2
• 平均质量: 194.27012
• 单一同位素质量: 194.13067982
• SMILES: [C@@H]12C[C@H]3CC(C1)(C[C@@H](C2)C3)C(=O)OC
• Canonical SMILES: COC(=O)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3
• InChI: InChI=1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3/t8-,9+,10-,12?
• InChIKey: CLYOOVNORYNXMD-ZKHKKYNHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R,5S,7s)-adamantane-1-carboxylate
• IUPAC传统名: methyl (3R,5S,7s)-adamantane-1-carboxylate
• 别名: Tricyclo[3.3.1.13,7]decane-1-carboxylic Acid Methyl Ester; 1-(Methoxycarbonyl)adamantane; 1-Carbomethoxyadamantane; Methyl 1-Adamantanecarboxylate; Methyl 1-Adamantylcarboxylate; Methyl 1-Adamantylformate; 1-Adamantanecarboxylic Acid Methyl Ester

登记号

• CAS号: 711-01-3
• PubChem SID: 162253667
• PubChem CID: 136553

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5256703
• LogD (pH = 7.4): 2.5256703
• Log P: 2.5256703
• 摩尔折射率: 53.1574 cm^3
• 极化性: 21.411034 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A208000

A derivative of 1-Adamantanecarboxylic Acid.