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(1R,4S,5S,6R,7R)-7-[(E)-3-ethoxy-3-keto-prop-1-enyl]-3,7-dimethoxy-bicyclo[4.1.0]hept-2-ene-4,5-dicarboxylic acid diethyl ester

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(1R,4S,5S,6R,7R)-7-[(E)-3-ethoxy-3-keto-prop-1-enyl]-3,7-dimethoxy-bicyclo[4.1.0]hept-2-ene-4,5-dicarboxylic acid diethyl ester
SpectraBase Compound ID CKHKQ5xtXRG
InChI InChI=1S/C20H28O8/c1-6-26-14(21)9-10-20(25-5)12-11-13(24-4)15(18(22)27-7-2)16(17(12)20)19(23)28-8-3/h9-12,15-17H,6-8H2,1-5H3/b10-9+/t12-,15-,16-,17-,20-/m1/s1
InChIKey GTHZKVYBBGVXET-IBAVNYMPSA-N
Mol Weight 396.44 g/mol
Molecular Formula C20H28O8
Exact Mass 396.178418 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2GzxmolIn41
Name (1R,4S,5S,6R,7R)-7-[(E)-3-Ethoxy-3-keto-prop-1-enyl]-3,7-dimethoxy-bicyclo[4.1.0]hept-2-ene-4,5-dicarboxylic acid diethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.178417854 u
Formula C20H28O8
InChI InChI=1S/C20H28O8/c1-6-26-14(21)9-10-20(25-5)12-11-13(24-4)15(18(22)27-7-2)16(17(12)20)19(23)28-8-3/h9-12,15-17H,6-8H2,1-5H3/b10-9+/t12-,15-,16-,17-,20-/m1/s1
InChIKey GTHZKVYBBGVXET-IBAVNYMPSA-N
Molecular Weight 396.436 g/mol
SMILES [C@]1([C@@]2(C=C(OC)[C@]([C@]([C@]12[H])(C(=O)OCC)[H])(C(=O)OCC)[H])[H])(\C=C\C(=O)OCC)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.869207