[(1S,2R,5S )-3-Oxo-4-methyl-2-(phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate

SpectraBase Compound ID	LuhXrN8JHMB
InChI	InChI=1S/C23H22O4S/c1-15-20(24)22(25-13-12-16-8-4-2-5-9-16)19-14-18(21(15)26-19)27-23(28)17-10-6-3-7-11-17/h2-11,14-15,19,21-22H,12-13H2,1H3/t15?,19-,21-,22+/m0/s1
InChIKey	ASRXQSURFZHMAV-CNMCWOAUSA-N Google Search
Mol Weight	394.49 g/mol
Molecular Formula	C23H22O4S
Exact Mass	394.12388 g/mol

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SpectraBase Spectrum ID	8idSeUvxKz9
Name	[(1S,2R,5S )-3-oxo-4-Methyl-2-(phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	394.123880358 u
Formula	C23H22O4S
InChI	InChI=1S/C23H22O4S/c1-15-20(24)22(25-13-12-16-8-4-2-5-9-16)19-14-18(21(15)26-19)27-23(28)17-10-6-3-7-11-17/h2-11,14-15,19,21-22H,12-13H2,1H3/t15?,19-,21-,22+/m0/s1
InChIKey	ASRXQSURFZHMAV-CNMCWOAUSA-N
Molecular Weight	394.485 g/mol
Nominal Mass	394 u
SMILES	C1(=CC=CC=C1)C(OC=1[C@@]2(C(C([C@@]([C@](C1)(O2)[H])(OCCC1=CC=CC=C1)[H])=O)C)[H])=S
Spectrum/Structure Validation Score (Vapor Phase IR)	0.898997