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[(6E,10Z)-10-(Acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3A,4,5,8,9,11A-hexahydrocyclodeca[B]furan-4-yl] 3-methylbutanoate, (isomer 1)

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[(6E,10Z)-10-(Acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3A,4,5,8,9,11A-hexahydrocyclodeca[B]furan-4-yl] 3-methylbutanoate, (isomer 1)
SpectraBase Compound ID 3aLyhnkhgd2
InChI InChI=1S/C22H28O7/c1-13(2)8-20(25)28-18-9-16(11-23)6-5-7-17(12-27-15(4)24)10-19-21(18)14(3)22(26)29-19/h6,10-11,13,18-19,21H,3,5,7-9,12H2,1-2,4H3/b16-6+,17-10-
InChIKey SLDSEAYVUCFJOD-GLHZXXHFSA-N
Mol Weight 404.46 g/mol
Molecular Formula C22H28O7
Exact Mass 404.183503 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4KLhBYMoDs1
Name [(6E,10Z)-10-(Acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3A,4,5,8,9,11A-hexahydrocyclodeca[B]furan-4-yl] 3-methylbutanoate, (isomer 1)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.183503235 u
Formula C22H28O7
InChI InChI=1S/C22H28O7/c1-13(2)8-20(25)28-18-9-16(11-23)6-5-7-17(12-27-15(4)24)10-19-21(18)14(3)22(26)29-19/h6,10-11,13,18-19,21H,3,5,7-9,12H2,1-2,4H3/b16-6+,17-10-
InChIKey SLDSEAYVUCFJOD-GLHZXXHFSA-N
Molecular Weight 404.459 g/mol
SMILES C1C\C(=C\C2C(C(C\C(=C/1)C=O)OC(CC(C)C)=O)C(=C)C(O2)=O)COC(C)=O