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

• ChemBase ID: 280794
• Molecular Formular: C27H45O4P
• Molecular Mass: 464.617561
• Monoisotopic Mass: 464.30554655
• 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@@H](c1ccccc1)O
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OP(=O)([C@@H](c1ccccc1)O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C
• InChI: InChI=1S/C27H45O4P/c1-18(2)23-14-12-20(5)16-25(23)30-32(29,27(28)22-10-8-7-9-11-22)31-26-17-21(6)13-15-24(26)19(3)4/h7-11,18-21,23-28H,12-17H2,1-6H3/t20-,21-,23+,24+,25-,26-,27+/m1/s1
• InChIKey: DQRWNVQUCUAZIB-QUAWNFPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863812
• PubChem SID: 180666325
• PubChem CID: 7058614

CALCULATED PROPERTIES

• Acid pKa: 11.748021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.500223
• LogD (pH = 7.4): 7.500204
• Log P: 7.5002236
• Molar Refractivity: 130.6179 cm^3
• Polarizability: 52.817467 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.413

Product Information

• Purity: 95%