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

• ChemBase ID: 280806
• Molecular Formular: C27H44FO4P
• Molecular Mass: 482.6080242
• Monoisotopic Mass: 482.29612474
• SMILES: P(=O)([C@@H](c1c(F)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: C[C@@H]1CC[C@H]([C@@H](C1)OP(=O)([C@@H](c1ccccc1F)O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C
• InChI: InChI=1S/C27H44FO4P/c1-17(2)21-13-11-19(5)15-25(21)31-33(30,27(29)23-9-7-8-10-24(23)28)32-26-16-20(6)12-14-22(26)18(3)4/h7-10,17-22,25-27,29H,11-16H2,1-6H3/t19-,20-,21+,22+,25-,26-,27+/m1/s1
• InChIKey: BTMZUQIPLOYBMO-SHELMPPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(S)-(2-fluorophenyl)(hydroxy)methyl]phosphonate
• IUPAC Traditional name: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (S)-(2-fluorophenyl)(hydroxy)methylphosphonate
• Synonyms: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(S)-(2-fluorophenyl)(hydroxy)methyl]phosphonate

Database IDs

• MDL Number: MFCD09863815
• PubChem SID: 180666337
• PubChem CID: 7058622

CALCULATED PROPERTIES

• Acid pKa: 11.451773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.6471934
• LogD (pH = 7.4): 7.647156
• Log P: 7.647194
• Molar Refractivity: 130.8343 cm^3
• Polarizability: 52.47875 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.556

Product Information

• Purity: 95%