(2Z,5S,6E)-5-[(tert-butyldimethylsilyl)oxy]-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol

• ChemBase ID: 163277
• Molecular Formular: C19H33NO2SSi
• Molecular Mass: 367.62132
• Monoisotopic Mass: 367.20012683
• SMILES: c1(scc(n1)/C=C(/[C@H](C/C=C(\CO)/C)O[Si](C(C)(C)C)(C)C)\C)C
• Canonical SMILES: OC/C(=C\C[C@@H](/C(=C/c1csc(n1)C)/C)O[Si](C(C)(C)C)(C)C)/C
• InChI: InChI=1S/C19H33NO2SSi/c1-14(12-21)9-10-18(22-24(7,8)19(4,5)6)15(2)11-17-13-23-16(3)20-17/h9,11,13,18,21H,10,12H2,1-8H3/b14-9-,15-11+/t18-/m0/s1
• InChIKey: YGEPGWOZZJVTCW-RXKRGCOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,5S,6E)-5-[(tert-butyldimethylsilyl)oxy]-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
• IUPAC Traditional name: (2Z,5S,6E)-5-[(tert-butyldimethylsilyl)oxy]-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
• Synonyms: (2Z,5S,6E)-5-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2,6-dimethyl-7-(2-methyl-4-thiazolyl)-2,6-heptadien-1-ol; (-)-(2Z,5S,6E)-5-{[tert-Butyl(dimethyl)silyl]oxy}-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol

Database IDs

• CAS Number: 218614-16-5
• PubChem SID: 162257412
• PubChem CID: 10737730

CALCULATED PROPERTIES

• Acid pKa: 16.643963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1807775
• LogD (pH = 7.4): 4.181491
• Log P: 4.1815
• Molar Refractivity: 101.8427 cm^3
• Polarizability: 41.315125 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 58-60°C