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(3R,3aS,7aR)-dimethyl 4-oxo-3-(phenylthiomethyl)hexahydro-1H-indene-1,1(2H,3H)-dicarboxylate

View entire compound with spectra: 1 MS (GC)

(3R,3aS,7aR)-dimethyl 4-oxo-3-(phenylthiomethyl)hexahydro-1H-indene-1,1(2H,3H)-dicarboxylate
SpectraBase Compound ID 6h9gO4L1l9L
InChI InChI=1S/C20H24O5S/c1-24-18(22)20(19(23)25-2)11-13(12-26-14-7-4-3-5-8-14)17-15(20)9-6-10-16(17)21/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/t13-,15+,17+/m0/s1
InChIKey SLEHLKVOOBKBDS-YSVLISHTSA-N
Mol Weight 376.47 g/mol
Molecular Formula C20H24O5S
Exact Mass 376.134445 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Ir0QLNy3BRP
Name (3R,3aS,7aR)-dimethyl 4-oxo-3-(phenylthiomethyl)hexahydro-1H-indene-1,1(2H,3H)-dicarboxylate
Alternate Name(s) (3R,3aS,7aR)-dimethyl 4-oxo-3-((phenylthio)methyl)octahydro-1H-indene-1,1-dicarboxylate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H24O5S
InChI InChI=1S/C20H24O5S/c1-24-18(22)20(19(23)25-2)11-13(12-26-14-7-4-3-5-8-14)17-15(20)9-6-10-16(17)21/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/t13-,15+,17+/m0/s1
InChIKey SLEHLKVOOBKBDS-YSVLISHTSA-N
Literature Reference DOI 10.1002/adsc.200505211
Molecular Weight 376.467 g/mol
SMILES C1(C[C@]([C@]2(C(CCC[C@@]12[H])=O)[H])(CSc1ccccc1)[H])(C(=O)OC)C(=O)OC
SPLASH splash10-014i-3692000000-5bab58f8ddcef99d7a2d
Source of Spectrum ASC-347-1587/SM17-11b
Wiley ID 1767727