(4S)-4,6-bis[(tert-butyldimethylsilyl)oxy]-3,3-dimethylhexan-2-one

• ChemBase ID: 162214
• Molecular Formular: C20H44O3Si2
• Molecular Mass: 388.73256
• Monoisotopic Mass: 388.28289833
• SMILES: CC(=O)C([C@@H](O[Si](C)(C(C)(C)C)C)CCO[Si](C)(C)C(C)(C)C)(C)C
• Canonical SMILES: CC(=O)C([C@@H](O[Si](C(C)(C)C)(C)C)CCO[Si](C(C)(C)C)(C)C)(C)C
• InChI: InChI=1S/C20H44O3Si2/c1-16(21)20(8,9)17(23-25(12,13)19(5,6)7)14-15-22-24(10,11)18(2,3)4/h17H,14-15H2,1-13H3/t17-/m0/s1
• InChIKey: AACGCDKKIYMEBI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4,6-bis[(tert-butyldimethylsilyl)oxy]-3,3-dimethylhexan-2-one
• IUPAC Traditional name: (4S)-4,6-bis[(tert-butyldimethylsilyl)oxy]-3,3-dimethylhexan-2-one
• Synonyms: (4S)-4,6-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3,3-dimethyl-2-hexanone; (4S)-4,6-Bis-{[tert-butyldimethylsilyl)oxy]}-3,3-dimethylhexan-2-one

Database IDs

• CAS Number: 218614-14-3
• PubChem SID: 162256349
• PubChem CID: 11257750

CALCULATED PROPERTIES

• Acid pKa: 19.15146
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0391
• LogD (pH = 7.4): 6.0391
• Log P: 6.0391
• Molar Refractivity: 102.196 cm^3
• Polarizability: 44.885727 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Colourless Oil