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

• ChemBase编号: 280808
• 分子式: C28H47O5P
• 平均质量: 494.643541
• 单一同位素质量: 494.31611123
• SMILES: P(=O)([C@@H](c1c(OC)cccc1)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: COc1ccccc1[C@H](P(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O
• InChI: InChI=1S/C28H47O5P/c1-18(2)22-14-12-20(5)16-26(22)32-34(30,28(29)24-10-8-9-11-25(24)31-7)33-27-17-21(6)13-15-23(27)19(3)4/h8-11,18-23,26-29H,12-17H2,1-7H3/t20-,21-,22+,23+,26-,27-,28+/m1/s1
• InChIKey: CVSLFBUWMMJKHH-NVICSJICSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09863816
• PubChem SID: 180666339
• PubChem CID: 43810861

理论计算性质

• Acid pKa: 11.5479145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.3041387
• LogD (pH = 7.4): 7.3041086
• Log P: 7.304139
• 摩尔折射率: 137.0811 cm^3
• 极化性: 55.33543 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 8.332

产品相关信息

• 纯度: 95%