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(1S,5R,6R,7R,1'S/R)-7-Benzoyloxy-6-(1'-hydroxyoct-2'-ynyl)-2-oxabicyclo[3.3.0]octan-3-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(1S,5R,6R,7R,1'S/R)-7-Benzoyloxy-6-(1'-hydroxyoct-2'-ynyl)-2-oxabicyclo[3.3.0]octan-3-one
SpectraBase Compound ID 9igRHwWKCQ0
InChI InChI=1S/C22H26O5/c1-2-3-4-5-9-12-17(23)21-16-13-20(24)26-18(16)14-19(21)27-22(25)15-10-7-6-8-11-15/h6-8,10-11,16-19,21,23H,2-5,13-14H2,1H3/t16-,17+,18-,19+,21-/m0/s1
InChIKey JXYXGSWDQFGSMS-XQPJFTJZSA-N
Mol Weight 370.45 g/mol
Molecular Formula C22H26O5
Exact Mass 370.178024 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3g1NMTXTr5y
Name (1S,5R,6R,7R,1'S/R)-7-Benzoyloxy-6-(1'-hydroxyoct-2'-ynyl)-2-oxabicyclo[3.3.0]octan-3-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 370.178023932 u
Formula C22H26O5
InChI InChI=1S/C22H26O5/c1-2-3-4-5-9-12-17(23)21-16-13-20(24)26-18(16)14-19(21)27-22(25)15-10-7-6-8-11-15/h6-8,10-11,16-19,21,23H,2-5,13-14H2,1H3/t16-,17+,18-,19+,21-/m0/s1
InChIKey JXYXGSWDQFGSMS-XQPJFTJZSA-N
Molecular Weight 370.445 g/mol
SMILES [C@@]12([C@@](OC(C2)=O)(C[C@]([C@@]1([C@@](C#CCCCCC)(O)[H])[H])(OC(=O)C1=CC=CC=C1)[H])[H])[H]