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(1S,2S,6S,3'S)-Cyclohexenepropanoic acid, 2-[5'-(acetyloxy)-3'-methylpentyl]-1,3-dimethyl-6-(1''-methylethenyl)-, methyl ester

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

(1S,2S,6S,3'S)-Cyclohexenepropanoic acid, 2-[5'-(acetyloxy)-3'-methylpentyl]-1,3-dimethyl-6-(1''-methylethenyl)-, methyl ester
SpectraBase Compound ID 8JglCesoGC8
InChI InChI=1S/C23H38O4/c1-16(2)20-11-9-18(4)21(23(20,6)14-12-22(25)26-7)10-8-17(3)13-15-27-19(5)24/h9,17,20-21H,1,8,10-15H2,2-7H3/t17-,20-,21-,23-/m0/s1
InChIKey WGYMTHMMIXEBCM-GCBQAYLCSA-N
Mol Weight 378.6 g/mol
Molecular Formula C23H38O4
Exact Mass 378.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Jvx0j9yFj2Z
Name (1S,2S,6S,3'S)-Cyclohexenepropanoic acid, 2-[5'-(acetyloxy)-3'-methylpentyl]-1,3-dimethyl-6-(1''-methylethenyl)-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 378.277009700 u
Formula C23H38O4
InChI InChI=1S/C23H38O4/c1-16(2)20-11-9-18(4)21(23(20,6)14-12-22(25)26-7)10-8-17(3)13-15-27-19(5)24/h9,17,20-21H,1,8,10-15H2,2-7H3/t17-,20-,21-,23-/m0/s1
InChIKey WGYMTHMMIXEBCM-GCBQAYLCSA-N
Molecular Weight 378.553 g/mol
SMILES [C@@]1([C@](C(C)=CC[C@]1(C(=C)C)[H])(CC[C@@](CCOC(=O)C)(C)[H])[H])(CCC(=O)OC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964914