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

• ChemBase ID: 280785
• Molecular Formular: C27H52NO5P
• Molecular Mass: 501.679241
• Monoisotopic Mass: 501.3583104
• SMILES: P(=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)C[C@H](CN1CCOCC1)O
• Canonical SMILES: O[C@H](CP(=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)CN1CCOCC1
• InChI: InChI=1S/C27H52NO5P/c1-19(2)24-9-7-21(5)15-26(24)32-34(30,18-23(29)17-28-11-13-31-14-12-28)33-27-16-22(6)8-10-25(27)20(3)4/h19-27,29H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26-,27-/m1/s1
• InChIKey: PDUVASMJZRPEOU-DXJNZMDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]phosphonate
• IUPAC Traditional name: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2S)-2-hydroxy-3-(morpholin-4-yl)propylphosphonate
• Synonyms: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(2S)-2-hydroxy-3-morpholin-4-ylpropyl]phosphonate

Database IDs

• MDL Number: MFCD09863808
• PubChem SID: 180666316
• PubChem CID: 43810859

CALCULATED PROPERTIES

• Acid pKa: 14.615357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7654748
• LogD (pH = 7.4): 5.0347433
• Log P: 5.1456923
• Molar Refractivity: 137.6905 cm^3
• Polarizability: 55.776657 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.561

Product Information

• Purity: 95%