methyl (3S)-5-[(tert-butyldimethylsilyl)oxy]-3-hydroxy-2,2-dimethylpentanoate

• ChemBase ID: 173427
• Molecular Formular: C14H30O4Si
• Molecular Mass: 290.4711
• Monoisotopic Mass: 290.19133597
• SMILES: C(=O)(C([C@H](CCO[Si](C(C)(C)C)(C)C)O)(C)C)OC
• Canonical SMILES: COC(=O)C([C@H](CCO[Si](C(C)(C)C)(C)C)O)(C)C
• InChI: InChI=1S/C14H30O4Si/c1-13(2,3)19(7,8)18-10-9-11(15)14(4,5)12(16)17-6/h11,15H,9-10H2,1-8H3/t11-/m0/s1
• InChIKey: XJIKOONPHLRYKP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-5-[(tert-butyldimethylsilyl)oxy]-3-hydroxy-2,2-dimethylpentanoate
• IUPAC Traditional name: methyl (3S)-5-[(tert-butyldimethylsilyl)oxy]-3-hydroxy-2,2-dimethylpentanoate
• Synonyms: (3S)-5-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-hydroxy-2,2-dimethyl-pentanoic Acid Methyl Ester; (+)-Methyl (3S)-5-{[tert-Butyldimethylsilyl)oxy]}-3-hydroxy-2,2-dimethylpentanoate

Database IDs

• CAS Number: 263900-32-9
• PubChem SID: 164229337
• PubChem CID: 11748305

CALCULATED PROPERTIES

• Acid pKa: 14.399681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6601
• LogD (pH = 7.4): 2.6601
• Log P: 2.6601
• Molar Refractivity: 73.5659 cm^3
• Polarizability: 31.540339 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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