Toluene-4-sulfonic acid, 2,2-dimethyl-4-(2-methyl-[1,3]dithian-2-ylmethyl)tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl ester

SpectraBase Compound ID	5A04tzNMrq8
InChI	InChI=1S/C21H30O6S3/c1-14-6-8-15(9-7-14)30(22,23)27-17-13-24-16(12-21(4)28-10-5-11-29-21)18-19(17)26-20(2,3)25-18/h6-9,16-19H,5,10-13H2,1-4H3
InChIKey	FKVIGDOMTTUFJS-UHFFFAOYSA-N Google Search
Mol Weight	474.65 g/mol
Molecular Formula	C21H30O6S3
Exact Mass	474.120452 g/mol

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SpectraBase Spectrum ID	GCYx3JrZaWn
Name	Toluene-4-sulfonic acid, 2,2-dimethyl-4-(2-methyl-[1,3]dithian-2-ylmethyl)tetrahydro-[1,3]dioxolo[4,5-C]pyran-7-yl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	474.120452202 u
Formula	C21H30O6S3
InChI	InChI=1S/C21H30O6S3/c1-14-6-8-15(9-7-14)30(22,23)27-17-13-24-16(12-21(4)28-10-5-11-29-21)18-19(17)26-20(2,3)25-18/h6-9,16-19H,5,10-13H2,1-4H3
InChIKey	FKVIGDOMTTUFJS-UHFFFAOYSA-N
Molecular Weight	474.645 g/mol
SMILES	CC1(C)O[C@@]2([C@](OS(=O)(=O)C3=CC=C(C=C3)C)(CO[C@]([C@@]2(O1)[H])(CC1(SCCCS1)C)[H])[H])[H]