bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(1R,2R)-1,2,3-trihydroxypropyl]phosphonate

• ChemBase ID: 280816
• Molecular Formular: C23H45O6P
• Molecular Mass: 448.573561
• Monoisotopic Mass: 448.29537579
• SMILES: P(=O)([C@H]([C@H](O)CO)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: OC[C@H]([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)O
• InChI: InChI=1S/C23H45O6P/c1-14(2)18-9-7-16(5)11-21(18)28-30(27,23(26)20(25)13-24)29-22-12-17(6)8-10-19(22)15(3)4/h14-26H,7-13H2,1-6H3/t16-,17-,18+,19+,20-,21-,22-,23-/m1/s1
• InChIKey: KFXGXXGUZFFPJV-YQSHVWEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(1R,2R)-1,2,3-trihydroxypropyl]phosphonate
• IUPAC Traditional name: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (1R,2R)-1,2,3-trihydroxypropylphosphonate
• Synonyms: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(1R,2R)-1,2,3-trihydroxypropyl]phosphonate

Database IDs

• MDL Number: MFCD09863827
• PubChem SID: 180666347
• PubChem CID: 25324516

CALCULATED PROPERTIES

• Acid pKa: 11.449196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4512024
• LogD (pH = 7.4): 4.4511642
• Log P: 4.451203
• Molar Refractivity: 118.2601 cm^3
• Polarizability: 48.186924 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.069

Product Information

• Purity: 95%