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Isopetasol acetate

View entire compound with spectra: 1 FTIR

Isopetasol acetate
SpectraBase Compound ID DaLGTT7tezW
InChI InChI=1S/C17H24O3/c1-10(2)14-9-17(5)11(3)16(20-12(4)18)7-6-13(17)8-15(14)19/h8,11,16H,6-7,9H2,1-5H3/t11-,16+,17+/m0/s1
InChIKey RIMSRWLZAHVEPH-YMRXKLBXSA-N
Mol Weight 276.38 g/mol
Molecular Formula C17H24O3
Exact Mass 276.172545 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID jjIEMdiAyB
Name Isopetasol acetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 276.172544630 u
Formula C17H24O3
InChI InChI=1S/C17H24O3/c1-10(2)14-9-17(5)11(3)16(20-12(4)18)7-6-13(17)8-15(14)19/h8,11,16H,6-7,9H2,1-5H3/t11-,16+,17+/m0/s1
InChIKey RIMSRWLZAHVEPH-YMRXKLBXSA-N
SMILES C1[C@]([C@@]([C@@]2(C)CC(=C(C)C)C(C=C2C1)=O)(C)[H])(OC(C)=O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.820258