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

• ChemBase ID: 168448
• Molecular Formular: C21H35NO3SSi
• Molecular Mass: 409.658
• Monoisotopic Mass: 409.21069152
• SMILES: c1(scc(n1)/C=C(/[C@H](C/C=C(\C(=O)OCC)/C)O[Si](C(C)(C)C)(C)C)\C)C
• Canonical SMILES: CCOC(=O)/C(=C\C[C@@H](/C(=C/c1csc(n1)C)/C)O[Si](C(C)(C)C)(C)C)/C
• InChI: InChI=1S/C21H35NO3SSi/c1-10-24-20(23)15(2)11-12-19(25-27(8,9)21(5,6)7)16(3)13-18-14-26-17(4)22-18/h11,13-14,19H,10,12H2,1-9H3/b15-11-,16-13+/t19-/m0/s1
• InChIKey: XYXKDISNFBCMBI-WCSYRVRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 218614-04-1
• PubChem SID: 162262580
• PubChem CID: 11761379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7886777
• LogD (pH = 7.4): 5.789391
• Log P: 5.7894
• Molar Refractivity: 111.3029 cm^3
• Polarizability: 45.147068 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Hexane; Methanol
• Apperance: Light Yellow Oil