trimethyl({[4-(2H3)methyl(5,5-2H2)oct-1-yn-4-yl]oxy})silane

• ChemBase ID: 174409
• Molecular Formular: C12H24OSi
• Molecular Mass: 212.40386
• Monoisotopic Mass: 212.15964192
• SMILES: CCCCC(CC#C)(O[Si](C)(C)C)C
• Canonical SMILES: CCCCC(O[Si](C)(C)C)(CC#C)C
• InChI: InChI=1S/C12H24OSi/c1-7-9-11-12(3,10-8-2)13-14(4,5)6/h2H,7,9-11H2,1,3-6H3
• InChIKey: CUIZMOBTKIYAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({[4-(^2H₃)methyl(5,5-^2H₂)oct-1-yn-4-yl]oxy})silane
• IUPAC Traditional name: trimethyl({[4-(^2H₃)methyl(5,5-^2H₂)oct-1-yn-4-yl]oxy})silane
• Synonyms: Trimethyl[[1-methyl-1-(2-propynyl)pentyl]oxy]-silane-d5; rac-4-Methyl-4-[(trimethylsilyl)oxy]-1-octyne-d5

Database IDs

• PubChem SID: 164230319
• PubChem CID: 46782330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.848
• LogD (pH = 7.4): 3.848
• Log P: 3.848
• Molar Refractivity: 59.5054 cm^3
• Polarizability: 25.366339 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Hexane
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - M330987

Intermediate for the synthesis of labelled Misoprostol

REFERENCES

• Collins, P.W., et al.: J. Med. Chem., 26, 786 (1983)