(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylheptyl]-1,3-dioxan-4-one

SpectraBase Compound ID	6aYeLkF9xi7
InChI	InChI=1S/C22H34O3/c1-6-7-8-12-15-18(17-13-10-9-11-14-17)19-16(2)24-21(22(3,4)5)25-20(19)23/h9-11,13-14,16,18-19,21H,6-8,12,15H2,1-5H3/t16-,18-,19+,21-/m1/s1
InChIKey	ZFAZAHHHMWSVEY-RDPOXOKHSA-N Google Search
Mol Weight	346.5 g/mol
Molecular Formula	C22H34O3
Exact Mass	346.250795 g/mol

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SpectraBase Spectrum ID	FX6fxVmFjFx
Name	(2R,5R,6R)-2-Tert-butyl-6-methyl-5-[(1S)-1-phenylheptyl]-1,3-dioxan-4-one
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	346.250794952 u
Formula	C22H34O3
InChI	InChI=1S/C22H34O3/c1-6-7-8-12-15-18(17-13-10-9-11-14-17)19-16(2)24-21(22(3,4)5)25-20(19)23/h9-11,13-14,16,18-19,21H,6-8,12,15H2,1-5H3/t16-,18-,19+,21-/m1/s1
InChIKey	ZFAZAHHHMWSVEY-RDPOXOKHSA-N
Molecular Weight	346.511 g/mol
SMILES	C1([C@@]([C@@](C)(O[C@](O1)(C(C)(C)C)[H])[H])([C@@](C1=CC=CC=C1)(CCCCCC)[H])[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.973748