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(2E,3Z,5E)-6-[(3S)-3-hydroxy-4,4-dimethyl-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylene)-3-methyl-hexa-3,5-dienoic acid methyl ester

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

(2E,3Z,5E)-6-[(3S)-3-hydroxy-4,4-dimethyl-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylene)-3-methyl-hexa-3,5-dienoic acid methyl ester
SpectraBase Compound ID 2xLpfw1GSVG
InChI InChI=1S/C21H26O6/c1-14(16(12-24-4)20(23)25-5)7-6-8-15-9-10-17-18(11-15)27-21(2,3)19(22)13-26-17/h6-12,19,22H,13H2,1-5H3/b8-6+,14-7-,16-12+/t19-/m0/s1
InChIKey SMLIFVAKZCGFSF-MJAOIUGUSA-N
Mol Weight 374.43 g/mol
Molecular Formula C21H26O6
Exact Mass 374.172939 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BZUGm9kCh2K
Name (2E,3Z,5E)-6-[(3S)-3-Hydroxy-4,4-dimethyl-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylene)-3-methyl-hexa-3,5-dienoic acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 374.172938551 u
Formula C21H26O6
InChI InChI=1S/C21H26O6/c1-14(16(12-24-4)20(23)25-5)7-6-8-15-9-10-17-18(11-15)27-21(2,3)19(22)13-26-17/h6-12,19,22H,13H2,1-5H3/b8-6+,14-7-,16-12+/t19-/m0/s1
InChIKey SMLIFVAKZCGFSF-MJAOIUGUSA-N
Molecular Weight 374.433 g/mol
SMILES C(\C(\C(=C/C=C/C1=CC=2OC([C@@](O)(COC2C=C1)[H])(C)C)C)=C\OC)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.950686