(3S)-3-[(tert-butyldimethylsilyl)oxy]-5-hydroxypentan-2-one

• ChemBase ID: 163281
• Molecular Formular: C11H24O3Si
• Molecular Mass: 232.39196
• Monoisotopic Mass: 232.14947116
• SMILES: OCC[C@@H](C(=O)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: OCC[C@@H](C(=O)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C11H24O3Si/c1-9(13)10(7-8-12)14-15(5,6)11(2,3)4/h10,12H,7-8H2,1-6H3/t10-/m0/s1
• InChIKey: UUSDHTAHRYBCMB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(tert-butyldimethylsilyl)oxy]-5-hydroxypentan-2-one
• IUPAC Traditional name: (3S)-3-[(tert-butyldimethylsilyl)oxy]-5-hydroxypentan-2-one
• Synonyms: (3S)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-5-hydroxy-2-pentanone; (-)-(3S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-5-hydroxypentan-2-one

Database IDs

• CAS Number: 218615-21-5
• PubChem SID: 162257416
• PubChem CID: 10633359

CALCULATED PROPERTIES

• Acid pKa: 15.8670225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8912
• LogD (pH = 7.4): 1.8912
• Log P: 1.8912
• Molar Refractivity: 58.6481 cm^3
• Polarizability: 25.317305 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Clear Colourless Liquid