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cis-1-[6'-Bromo-4',4'-bis(ethoxycarbonyl)-6'-heptene-1'-ynyl]-1-hydroxy-2-(2"-propenyl)cyclohexane

View entire compound with spectra: 1 MS (GC)

cis-1-[6'-Bromo-4',4'-bis(ethoxycarbonyl)-6'-heptene-1'-ynyl]-1-hydroxy-2-(2"-propenyl)cyclohexane
SpectraBase Compound ID LHqx6WTvQB8
InChI InChI=1S/C22H31BrO5/c1-5-11-18-12-8-9-14-22(18,26)15-10-13-21(16-17(4)23,19(24)27-6-2)20(25)28-7-3/h5,18,26H,1,4,6-9,11-14,16H2,2-3H3/t18-,22-/m1/s1
InChIKey QYVTYFRTJYXKRK-XMSQKQJNSA-N
Mol Weight 455.39 g/mol
Molecular Formula C22H31BrO5
Exact Mass 454.135487 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Kb96zbUJfdo
Name cis-1-[6'-Bromo-4',4'-bis(ethoxycarbonyl)-6'-heptene-1'-ynyl]-1-hydroxy-2-(2"-propenyl)cyclohexane
Alternate Name(s) Diethyl 2-{3-[(1S,2S)-2-allyl-1-hydroxycyclohexyl]-2-propynyl}-2-(2-bromo-2-propenyl)malonate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H31BrO5
InChI InChI=1S/C22H31BrO5/c1-5-11-18-12-8-9-14-22(18,26)15-10-13-21(16-17(4)23,19(24)27-6-2)20(25)28-7-3/h5,18,26H,1,4,6-9,11-14,16H2,2-3H3/t18-,22-/m1/s1
InChIKey QYVTYFRTJYXKRK-XMSQKQJNSA-N
Molecular Weight 455.389 g/mol
SMILES O[C@]1(C#CCC(C(=O)OCC)(C(=O)OCC)CC(=C)Br)[C@](CC=C)(CCCC1)[H]
SPLASH splash10-0btc-9502000000-da3d3a53ea3b27a81401
Source of Spectrum F-52-11557-7
Wiley ID 798528