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Methyl ester of (2.alpha.,4a.alpha.,6.beta.,8a.beta.)- and (2.alpha.,4a.beta.,6.alpha.,8a.alpha.)-(.+-.)-6-Bromooctahydro-2,5,5,8a-tetramethyl-2H-1-benzopyran-2-acetic acid

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

Methyl ester of (2.alpha.,4a.alpha.,6.beta.,8a.beta.)- and (2.alpha.,4a.beta.,6.alpha.,8a.alpha.)-(.+-.)-6-Bromooctahydro-2,5,5,8a-tetramethyl-2H-1-benzopyran-2-acetic acid
SpectraBase Compound ID 7v8b5cLdG7s
InChI InChI=1S/C16H27BrO3/c1-14(2)11-6-8-15(3,10-13(18)19-5)20-16(11,4)9-7-12(14)17/h11-12H,6-10H2,1-5H3/t11-,12-,15+,16-/m1/s1
InChIKey VXIVPGOVLXWHGO-AVRGHOLYSA-N
Mol Weight 347.29 g/mol
Molecular Formula C16H27BrO3
Exact Mass 346.114358 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L4TQcmPnEAU
Name Methyl ester of (2.alpha.,4A.alpha.,6.beta.,8A.beta.)- and (2.alpha.,4A.beta.,6.alpha.,8A.alpha.)-(.+-.)-6-bromooctahydro-2,5,5,8A-tetramethyl-2H-1-benzopyran-2-acetic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.114357726 u
Formula C16H27BrO3
InChI InChI=1S/C16H27BrO3/c1-14(2)11-6-8-15(3,10-13(18)19-5)20-16(11,4)9-7-12(14)17/h11-12H,6-10H2,1-5H3/t11-,12-,15+,16-/m1/s1
InChIKey VXIVPGOVLXWHGO-AVRGHOLYSA-N
Molecular Weight 347.293 g/mol
SMILES [C@]12([C@@](C(C)(C)[C@@](CC2)(Br)[H])(CC[C@](O1)(CC(=O)OC)C)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.850376