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

• ChemBase ID: 280809
• Molecular Formular: C28H47O5P
• Molecular Mass: 494.643541
• Monoisotopic Mass: 494.31611123
• SMILES: P(=O)([C@H](c1c(OC)cccc1)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: COc1ccccc1[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
• InChI: InChI=1S/C28H47O5P/c1-18(2)22-14-12-20(5)16-26(22)32-34(30,28(29)24-10-8-9-11-25(24)31-7)33-27-17-21(6)13-15-23(27)19(3)4/h8-11,18-23,26-29H,12-17H2,1-7H3/t20-,21-,22+,23+,26-,27-,28-/m1/s1
• InChIKey: CVSLFBUWMMJKHH-RGENOSLHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863817
• PubChem SID: 180666340
• PubChem CID: 12078170

CALCULATED PROPERTIES

• Acid pKa: 11.5479145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3041387
• LogD (pH = 7.4): 7.3041086
• Log P: 7.304139
• Molar Refractivity: 137.0811 cm^3
• Polarizability: 55.33543 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.332

Product Information

• Purity: 95%