[(4R,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-1,3-oxazolidin-4-yl]methanol

• ChemBase ID: 161459
• Molecular Formular: C21H37NO3Si
• Molecular Mass: 379.60888
• Monoisotopic Mass: 379.25427058
• SMILES: [C@]1(N(CO[C@H]1C(C)C)Cc1ccccc1)(CO[Si](C)(C)C(C)(C)C)CO
• Canonical SMILES: OC[C@]1(CO[Si](C(C)(C)C)(C)C)N(CO[C@H]1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H37NO3Si/c1-17(2)19-21(14-23,15-25-26(6,7)20(3,4)5)22(16-24-19)13-18-11-9-8-10-12-18/h8-12,17,19,23H,13-16H2,1-7H3/t19-,21+/m0/s1
• InChIKey: MKVONNDLHMKPQG-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-1,3-oxazolidin-4-yl]methanol
• IUPAC Traditional name: [(4R,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-isopropyl-1,3-oxazolidin-4-yl]methanol
• Synonyms: (4R-cis)-4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]-5-(1-methylethyl)-3-(phenylmethyl)-4-oxazolidinemethanol; (4R,5S)-N-Benzyl-4-(t-butyldimethylsilyloxymethyl)-4-hydroxymethyl-5-isopropyloxazoladine

Database IDs

• CAS Number: 145452-01-3
• PubChem SID: 162255594
• PubChem CID: 11731657

CALCULATED PROPERTIES

• Acid pKa: 14.615103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9951985
• LogD (pH = 7.4): 4.417303
• Log P: 4.4265
• Molar Refractivity: 103.8916 cm^3
• Polarizability: 43.68494 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Colourless Oil