2,6-Dimethoxy- 1 -methylthio-4-piperonyl-8-veratryl-3,7-dioxabicyclo[3.3.0]octan

SpectraBase Compound ID	BIwnfJ1o26Q
InChI	InChI=1S/C26H32O8S/c1-27-17-8-6-16(10-19(17)28-2)13-22-26(35-5)23(24(29-3)34-22)21(33-25(26)30-4)12-15-7-9-18-20(11-15)32-14-31-18/h6-11,21-25H,12-14H2,1-5H3/t21-,22-,23+,24?,25?,26+/m1/s1
InChIKey	BKHMAUFXDFXNMD-SHOQKZTJSA-N Google Search
Mol Weight	504.6 g/mol
Molecular Formula	C26H32O8S
Exact Mass	504.181789 g/mol

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SpectraBase Spectrum ID	9GV4BbkjUEQ
Name	2,6-Dimethoxy- 1 -methylthio-4-piperonyl-8-veratryl-3,7-dioxabicyclo[3.3.0]octan
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	504.181789156 u
Formula	C26H32O8S
InChI	InChI=1S/C26H32O8S/c1-27-17-8-6-16(10-19(17)28-2)13-22-26(35-5)23(24(29-3)34-22)21(33-25(26)30-4)12-15-7-9-18-20(11-15)32-14-31-18/h6-11,21-25H,12-14H2,1-5H3/t21-,22-,23+,24?,25?,26+/m1/s1
InChIKey	BKHMAUFXDFXNMD-SHOQKZTJSA-N
Molecular Weight	504.594 g/mol
SMILES	[C@]12([C@](C(OC)O[C@@]2(CC2=CC(OC)=C(C=C2)OC)[H])([C@@](CC2=CC=3OCOC3C=C2)(OC1OC)[H])[H])SC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.918282