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5-o-Methyllupiwighteone

View entire compound with spectra: 1 NMR, and 1 FTIR

5-o-Methyllupiwighteone
SpectraBase Compound ID B50PMaJ4aXs
InChI InChI=1S/C21H20O5/c1-12(2)4-9-15-17(23)10-18(25-3)19-20(24)16(11-26-21(15)19)13-5-7-14(22)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
InChIKey YYJKPTFNQQMOBK-UHFFFAOYSA-N
Mol Weight 352.39 g/mol
Molecular Formula C21H20O5
Exact Mass 352.131074 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FJkhrrVkvnu
Name 5-o-Methyllupiwighteone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.131073739 u
Formula C21H20O5
InChI InChI=1S/C21H20O5/c1-12(2)4-9-15-17(23)10-18(25-3)19-20(24)16(11-26-21(15)19)13-5-7-14(22)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
InChIKey YYJKPTFNQQMOBK-UHFFFAOYSA-N
Molecular Weight 352.386 g/mol
SMILES C12=C(C(=CC(=C2CC=C(C)C)O)OC)C(C(=CO1)C1=CC=C(C=C1)O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.876793