2-[(4S)-2,2-bis[5-methyl-2-(propan-2-yl)cyclohexyl]-1,3-dioxolan-4-yl]ethan-1-ol

• ChemBase编号: 293733
• 分子式: C25H46O3
• 平均质量: 394.63094
• 单一同位素质量: 394.34469533
• SMILES: CC1CCC(C(C)C)C(C2(C3C(C(C)C)CCC(C)C3)OC[C@H](CCO)O2)C1
• Canonical SMILES: OCC[C@H]1COC(O1)(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C
• InChI: InChI=1S/C25H46O3/c1-16(2)21-9-7-18(5)13-23(21)25(27-15-20(28-25)11-12-26)24-14-19(6)8-10-22(24)17(3)4/h16-24,26H,7-15H2,1-6H3/t18?,19?,20-,21?,22?,23?,24?,25?/m0/s1
• InChIKey: LMHCQSYOFZFRMI-AGZQWMCOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S)-2,2-bis[5-methyl-2-(propan-2-yl)cyclohexyl]-1,3-dioxolan-4-yl]ethan-1-ol
• IUPAC传统名: 2-[(4S)-2,2-bis(2-isopropyl-5-methylcyclohexyl)-1,3-dioxolan-4-yl]ethanol
• 别名: (4S)-(+)-4-(2-Hydroxyethyl)-2,2-dimenthyl-1,3-dioxolane

登记号

• CAS号: 32233-43-5
• PubChem SID: 180679264
• PubChem CID: 45789876

理论计算性质

• Acid pKa: 15.885839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.5069757
• LogD (pH = 7.4): 6.5069757
• Log P: 6.5069757
• 摩尔折射率: 115.8541 cm^3
• 极化性: 46.596172 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%