(1S,4S,5R)-4-Bromo-1,5-dimethyl-7-(4-methoxyphenyl)bicyclo[3.2.1]oct-6-en-2-one

SpectraBase Compound ID	7enNlF7O1Yq
InChI	InChI=1S/C17H19BrO2/c1-16-9-13(11-4-6-12(20-3)7-5-11)17(2,10-16)15(19)8-14(16)18/h4-7,9,14H,8,10H2,1-3H3/t14-,16-,17-/m0/s1
InChIKey	XAEBHCOVOPHAIX-XIRDDKMYSA-N Google Search
Mol Weight	335.24 g/mol
Molecular Formula	C17H19BrO2
Exact Mass	334.056843 g/mol

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SpectraBase Spectrum ID	Ah5XeqXEA4q
Name	(1S,4S,5R)-4-Bromo-1,5-dimethyl-7-(4-methoxyphenyl)bicyclo[3.2.1]oct-6-en-2-one
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	334.056842850 u
Formula	C17H19BrO2
InChI	InChI=1S/C17H19BrO2/c1-16-9-13(11-4-6-12(20-3)7-5-11)17(2,10-16)15(19)8-14(16)18/h4-7,9,14H,8,10H2,1-3H3/t14-,16-,17-/m0/s1
InChIKey	XAEBHCOVOPHAIX-XIRDDKMYSA-N
Molecular Weight	335.241 g/mol
SMILES	[C@@]12(C(=C[C@@](C2)([C@@](Br)(CC1=O)[H])C)C=1C=CC(=CC1)OC)C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.927842