[(1S,3R,5s,7s)-3-[hydroxy(2H2)methyl]adamantan-1-yl](2H2)methanol

• ChemBase编号: 159533
• 分子式: C12H20O2
• 平均质量: 196.286
• 单一同位素质量: 196.14632988
• SMILES: C1[C@@H]2C[C@@]3(C[C@]1(C[C@@H](C3)C2)CO)CO
• Canonical SMILES: OC[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)CO
• InChI: InChI=1S/C12H20O2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10,13-14H,1-8H2/t9-,10+,11+,12-
• InChIKey: RABVYVVNRHVXPJ-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3R,5s,7s)-3-[hydroxy(^2H₂)methyl]adamantan-1-yl](^2H₂)methanol
• IUPAC传统名: [(1S,3R,5s,7s)-3-[hydroxy(^2H₂)methyl]adamantan-1-yl](^2H₂)methanol
• 别名: 1,3-Bis(hydroxymethyl)adamantane-d4; Tricyclo[3.3.1.13,7]decane-1,3-dimethanol-d4; 1,3-Adamantanedimethanol-d4

登记号

• PubChem SID: 162253668
• PubChem CID: 46780084

理论计算性质

• Acid pKa: 18.471987
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9265884
• LogD (pH = 7.4): 0.9265885
• Log P: 0.9265885
• 摩尔折射率: 54.6956 cm^3
• 极化性: 21.884403 Å^3
• 极化表面积: 40.46 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
• 外观: White Solid