bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(R)-2H-1,3-benzodioxol-4-yl(hydroxy)methyl]phosphonate

• ChemBase编号: 280810
• 分子式: C28H45O6P
• 平均质量: 508.627061
• 单一同位素质量: 508.29537579
• SMILES: P(=O)([C@H](c1c2OCOc2ccc1)O)(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)([C@H](c1cccc2c1OCO2)O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C
• InChI: InChI=1S/C28H45O6P/c1-17(2)21-12-10-19(5)14-25(21)33-35(30,34-26-15-20(6)11-13-22(26)18(3)4)28(29)23-8-7-9-24-27(23)32-16-31-24/h7-9,17-22,25-26,28-29H,10-16H2,1-6H3/t19-,20-,21+,22+,25-,26-,28-/m1/s1
• InChIKey: OLVSZADYJVTJMU-MHRYKUAZSA-N

名称和登记号

名称

• IUPAC标准名: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(R)-2H-1,3-benzodioxol-4-yl(hydroxy)methyl]phosphonate
• IUPAC传统名: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (R)-2H-1,3-benzodioxol-4-yl(hydroxy)methylphosphonate
• 别名: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(R)-1,3-benzodioxol-4-yl(hydroxy)methyl]phosphonate

登记号

• MDL号: MFCD09863818
• PubChem SID: 180666341
• PubChem CID: 43810862

理论计算性质

• Acid pKa: 11.49105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.1873217
• LogD (pH = 7.4): 7.187287
• Log P: 7.187322
• 摩尔折射率: 136.3848 cm^3
• 极化性: 55.293606 Å^3
• 极化表面积: 74.22 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): 8.378

产品相关信息

• 纯度: 95%