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2-[(1R,2R)-2-[(E)-4-[(1R,2R)-2-(2-methoxy-2-oxoethyl)-5-oxocyclopentyl]but-2-enyl]-3-oxocyclopentyl]acetic acid methyl ester

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2-[(1R,2R)-2-[(E)-4-[(1R,2R)-2-(2-methoxy-2-oxoethyl)-5-oxocyclopentyl]but-2-enyl]-3-oxocyclopentyl]acetic acid methyl ester
SpectraBase Compound ID ASckKLVLxn4
InChI InChI=1S/C20H28O6/c1-25-19(23)11-13-7-9-17(21)15(13)5-3-4-6-16-14(8-10-18(16)22)12-20(24)26-2/h3-4,13-16H,5-12H2,1-2H3/b4-3+/t13-,14-,15-,16-/m1/s1
InChIKey CQBJFAATTWOWMO-VVAOZMCXSA-N
Mol Weight 364.44 g/mol
Molecular Formula C20H28O6
Exact Mass 364.188589 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L8PC5OC9mR2
Name 2-[(1R,2R)-2-[(E)-4-[(1R,2R)-2-(2-Methoxy-2-oxoethyl)-5-oxocyclopentyl]but-2-enyl]-3-oxocyclopentyl]acetic acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 364.188588616 u
Formula C20H28O6
InChI InChI=1S/C20H28O6/c1-25-19(23)11-13-7-9-17(21)15(13)5-3-4-6-16-14(8-10-18(16)22)12-20(24)26-2/h3-4,13-16H,5-12H2,1-2H3/b4-3+/t13-,14-,15-,16-/m1/s1
InChIKey CQBJFAATTWOWMO-VVAOZMCXSA-N
Molecular Weight 364.438 g/mol
SMILES [C@@]1([C@](C(=O)CC1)(C\C=C\C[C@@]1([C@@](CC(=O)OC)(CCC1=O)[H])[H])[H])(CC(=O)OC)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.984015