bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-oxiran-2-ylmethyl]phosphonate

• ChemBase编号: 280783
• 分子式: C23H43O4P
• 平均质量: 414.558881
• 单一同位素质量: 414.28989649
• SMILES: P(=O)(C[C@H]1OC1)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C[C@@H]1CO1)C(C)C
• InChI: InChI=1S/C23H43O4P/c1-15(2)20-9-7-17(5)11-22(20)26-28(24,14-19-13-25-19)27-23-12-18(6)8-10-21(23)16(3)4/h15-23H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-/m1/s1
• InChIKey: DVVLSHWEHUZOIF-QJMSMHCNSA-N

名称和登记号

名称

• IUPAC标准名: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-oxiran-2-ylmethyl]phosphonate
• IUPAC传统名: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2S)-oxiran-2-ylmethylphosphonate
• 别名: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(2S)-oxiran-2-ylmethyl]phosphonate

登记号

• MDL号: MFCD09863806
• PubChem SID: 180666314
• PubChem CID: 25324497

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.83677
• LogD (pH = 7.4): 5.83677
• Log P: 5.83677
• 摩尔折射率: 113.3791 cm^3
• 极化性: 46.260044 Å^3
• 极化表面积: 48.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 7.183

产品相关信息

• 纯度: 95%