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Benzyl-(1S,6S)-7,7-diethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate
SpectraBase Compound ID 6YH6RaMFAL1
InChI InChI=1S/C20H26O3/c1-3-19(4-2)14-20(12-8-11-16(21)17(19)20)18(22)23-13-15-9-6-5-7-10-15/h5-7,9-10,17H,3-4,8,11-14H2,1-2H3/t17-,20-/m0/s1
InChIKey BGSZQSGRLRBINL-PXNSSMCTSA-N
Mol Weight 314.43 g/mol
Molecular Formula C20H26O3
Exact Mass 314.188195 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2CDFfPlPpJ9
Name Benzyl-(1S,6S)-7,7-diethyl-5-oxobicyclo[4.2.0]octane-1-carboxylate
Appearance Colorless oil
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Formula C20H26O3
InChI InChI=1S/C20H26O3/c1-3-19(4-2)14-20(12-8-11-16(21)17(19)20)18(22)23-13-15-9-6-5-7-10-15/h5-7,9-10,17H,3-4,8,11-14H2,1-2H3/t17-,20-/m0/s1
InChIKey BGSZQSGRLRBINL-PXNSSMCTSA-N
Instrument Name Thermo Scientific DFS-HRMS
Ionization Type EI
Literature Reference DOI 10.1002/chem.202000720
Molecular Weight 314.425 g/mol
Reported Formula C20H26O3
SMILES c1cc(ccc1)COC(=O)[C@@]12[C@](C(C2)(CC)CC)(C(CCC1)=O)[H]
SPLASH splash10-0006-9230000000-ba17a88e76edd95e6b14
Sample Comments 79% ee, er = 89:11
Source of Spectrum QE-26-SM27-16
Thin-Layer Chromatography Rf = 0.50 (P/Et2O, 2:1)
Wiley ID 1858662