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

• ChemBase ID: 280783
• Molecular Formular: C23H43O4P
• Molecular Mass: 414.558881
• Monoisotopic Mass: 414.28989649
• SMILES: P(=O)(C[C@H]1OC1)(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)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C[C@@H]1CO1)C(C)C
• InChI: InChI=1S/C23H43O4P/c1-15(2)20-9-7-17(5)11-22(20)26-28(24,14-19-13-25-19)27-23-12-18(6)8-10-21(23)16(3)4/h15-23H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-/m1/s1
• InChIKey: DVVLSHWEHUZOIF-QJMSMHCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863806
• PubChem SID: 180666314
• PubChem CID: 25324497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.83677
• LogD (pH = 7.4): 5.83677
• Log P: 5.83677
• Molar Refractivity: 113.3791 cm^3
• Polarizability: 46.260044 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.183

Product Information

• Purity: 95%