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

• ChemBase ID: 280782
• Molecular Formular: C23H44ClO4P
• Molecular Mass: 451.019821
• Monoisotopic Mass: 450.2665742
• 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](O)CCl
• Canonical SMILES: ClC[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)O
• InChI: InChI=1S/C23H44ClO4P/c1-15(2)20-9-7-17(5)11-22(20)27-29(26,14-19(25)13-24)28-23-12-18(6)8-10-21(23)16(3)4/h15-23,25H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-/m1/s1
• InChIKey: CZSXDAJJJBIUEH-QJMSMHCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863805
• PubChem SID: 180666313
• PubChem CID: 25324495

CALCULATED PROPERTIES

• Acid pKa: 14.18041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.125101
• LogD (pH = 7.4): 6.1251006
• Log P: 6.125101
• Molar Refractivity: 119.9402 cm^3
• Polarizability: 48.7498 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.947

Product Information

• Purity: 95%