(3S,4E)-3-[(tert-butyldimethylsilyl)oxy]-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol

• ChemBase ID: 163369
• Molecular Formular: C16H29NO2SSi
• Molecular Mass: 327.55746
• Monoisotopic Mass: 327.16882671
• SMILES: OCC[C@@H](/C(=C/c1csc(n1)C)/C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: OCC[C@@H](/C(=C/c1csc(n1)C)/C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H29NO2SSi/c1-12(10-14-11-20-13(2)17-14)15(8-9-18)19-21(6,7)16(3,4)5/h10-11,15,18H,8-9H2,1-7H3/b12-10+/t15-/m0/s1
• InChIKey: WQQIQHITWPPXOO-PABFRNLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4E)-3-[(tert-butyldimethylsilyl)oxy]-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
• IUPAC Traditional name: (3S,4E)-3-[(tert-butyldimethylsilyl)oxy]-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
• Synonyms: (3S,4E)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-4-methyl-5-(2-methyl-4-thiazolyl)-4-penten-1-ol; (-)-(3S,4E)-3-{[tert-Butyl(dimethyl)silyl]oxy}-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol

Database IDs

• CAS Number: 188899-14-1
• PubChem SID: 162257504
• PubChem CID: 10936330

CALCULATED PROPERTIES

• Acid pKa: 15.880543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2953777
• LogD (pH = 7.4): 3.2960908
• Log P: 3.2961
• Molar Refractivity: 87.3525 cm^3
• Polarizability: 36.035263 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Light Yellow Oil