2-benzyloxy-6-[(2'-heptyl-1',3'-dithian-2'-yl)methyl]-4-methoxybenzoic acid

SpectraBase Compound ID	LA2creJyy9o
InChI	InChI=1S/C27H36O4S2/c1-3-4-5-6-10-14-27(32-15-11-16-33-27)19-22-17-23(30-2)18-24(25(22)26(28)29)31-20-21-12-8-7-9-13-21/h7-9,12-13,17-18H,3-6,10-11,14-16,19-20H2,1-2H3,(H,28,29)
InChIKey	HJGQEERYTMKMSM-UHFFFAOYSA-N Google Search
Mol Weight	488.7 g/mol
Molecular Formula	C27H36O4S2
Exact Mass	488.205502 g/mol

View the Full Spectrum for FREE!

SpectraBase Spectrum ID	CNACwxF1rFn
Name	2-benzyloxy-6-[(2'-heptyl-1',3'-dithian-2'-yl)methyl]-4-methoxybenzoic acid
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C27H36O4S2
InChI	InChI=1S/C27H36O4S2/c1-3-4-5-6-10-14-27(32-15-11-16-33-27)19-22-17-23(30-2)18-24(25(22)26(28)29)31-20-21-12-8-7-9-13-21/h7-9,12-13,17-18H,3-6,10-11,14-16,19-20H2,1-2H3,(H,28,29)
InChIKey	HJGQEERYTMKMSM-UHFFFAOYSA-N
Molecular Weight	488.701 g/mol
SMILES	OC(c1c(cc(cc1CC1(SCCCS1)CCCCCCC)OC)OCc1ccccc1)=O
SPLASH	splash10-0006-9000000000-3f8bf17f394ed68dc2f8
Source of Spectrum	B-47-1335-0
Synonyms	2-(benzyloxy)-6-[(2-heptyl-1,3-dithian-2-yl)methyl]-4-methoxybenzoic acid
Wiley ID	1396878