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

• ChemBase ID: 282638
• Molecular Formular: C28H45O6P
• Molecular Mass: 508.627061
• Monoisotopic Mass: 508.29537579
• SMILES: P(=O)([C@@H](c1c2OCOc2ccc1)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: C[C@@H]1CC[C@H]([C@@H](C1)OP(=O)([C@@H](c1cccc2c1OCO2)O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C
• InChI: InChI=1S/C28H45O6P/c1-17(2)21-12-10-19(5)14-25(21)33-35(30,34-26-15-20(6)11-13-22(26)18(3)4)28(29)23-8-7-9-24-27(23)32-16-31-24/h7-9,17-22,25-26,28-29H,10-16H2,1-6H3/t19-,20-,21+,22+,25-,26-,28+/m1/s1
• InChIKey: OLVSZADYJVTJMU-DWKCZXMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863819
• PubChem SID: 180668169
• PubChem CID: 43810863

CALCULATED PROPERTIES

• Acid pKa: 11.49105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.1873217
• LogD (pH = 7.4): 7.187287
• Log P: 7.187322
• Molar Refractivity: 136.3848 cm^3
• Polarizability: 55.293606 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.378

Product Information

• Purity: 95%