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Experimental and DFT studies on the regioselective methanolysis of 5-azido-9-oxabicyclo[6.1.0]nonan-4-yl 4-nitrobenzoate isomers

İlknur Polat, Selçuk Eşsiz and Emine Salamci

Beilstein J. Org. Chem. 2026, 22, 547–556. https://doi.org/10.3762/bjoc.22.40

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Chemical structure C<sub>8</sub>H<sub>12</sub>

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Extracted from

Scheme 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₈H₁₂
Molecular Weight	108.18 g/mol
Exact Mass	108.0939 Da
InChI	InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-
InChIKey	VYXHVRARDIDEHS-QGTKBVGQSA-N
SMILES	C/1=C/CC/C=C\CC1
Number of Atoms	20
Number of H-Bond Acceptors	0
Number of H-Bond Donors	0
Atoms in the Largest π-System	2
XLogP	3.5

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