Description

1-((1R,3S,6S)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethanone (CAS No. 111613-38-8) is a high-purity bicyclic organic compound with the molecular formula C₉H₁₄O₂. This stereospecific ketone features a 7-oxabicyclo[4.1.0]heptane core structure with a methyl group at the 6-position and an acetyl moiety at the 3-position. The compound’s rigid bicyclic framework and oxygen heteroatom make it a valuable building block for synthetic organic chemistry, particularly in the development of chiral intermediates for pharmaceuticals and agrochemicals. Available with >95% purity by GC analysis, this compound is supplied in amber glass vials under inert atmosphere to ensure stability. Structural characterization data (NMR, MS) are available upon request.

Properties

• CAS Number: 111613-38-8
• Complexity: 200
• IUPAC Name: 1-[(1R,3S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
• InChI: InChI=1S/C9H14O2/c1-6(10)7-3-4-9(2)8(5-7)11-9/h7-8H,3-5H2,1-2H3/t7-,8+,9-/m0/s1
• InChI Key: VPQYGKRHSKLXJB-YIZRAAEISA-N
• Exact Mass: 154.099379685
• Molecular Formula: C9H14O2
• Molecular Weight: 154.21
• SMILES: CC(=O)[C@H]1CC[C@]2([C@@H](C1)O2)C
• Topological: 29.6
• Monoisotopic Mass: 154.099379685
• Synonyms: 111613-38-8, 1-((1R,3S,6S)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethanone, 1-((1R,3S,6S)-6-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-YL) ETHANONE, 1-[(1R,3S,6S)-6-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-YL]ETHANONE, 1-((1R,3S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethan-1-one, 1-[(1R,3S,6S)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethan-1-one, DTXSID60449532, AKOS016004923

Application

This chiral bicyclic ketone serves as a key intermediate in asymmetric synthesis, particularly for bioactive molecule construction. Researchers utilize its rigid structure to induce stereocontrol in complex molecule assembly. The compound finds application in medicinal chemistry for the development of terpene-derived therapeutics. Its oxygen-containing bridged ring system makes it suitable for fragrance and flavor chemistry applications.

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