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Dimethyl (1.alpha.,2.beta.,3.alpha.,3a.beta.,6.alpha.,8.alpha.,10a.beta.)-1,2,3,3a,6,7,8,10a-octahydro-2-(phenylthio)-1,3:6,8-ethanediylidenecyclopentacyclononene-4,10-dicarboxylate

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

Dimethyl (1.alpha.,2.beta.,3.alpha.,3a.beta.,6.alpha.,8.alpha.,10a.beta.)-1,2,3,3a,6,7,8,10a-octahydro-2-(phenylthio)-1,3:6,8-ethanediylidenecyclopentacyclononene-4,10-dicarboxylate
SpectraBase Compound ID 9JsMMR1eRZd
InChI InChI=1S/C24H24O4S/c1-27-23(25)14-9-11-8-12-10-15(24(26)28-2)18-17(14)20-19(16(11)12)21(18)22(20)29-13-6-4-3-5-7-13/h3-7,9-12,16-22H,8H2,1-2H3/t11-,12+,16?,17-,18+,19?,20+,21-,22+
InChIKey XDVGAWSXNAFFBJ-CAELNCBNSA-N
Mol Weight 408.51 g/mol
Molecular Formula C24H24O4S
Exact Mass 408.13953 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4HAw6BFrxVR
Name Dimethyl (1.alpha.,2.beta.,3.alpha.,3A.beta.,6.alpha.,8.alpha.,10A.beta.)-1,2,3,3A,6,7,8,10A-octahydro-2-(phenylthio)-1,3:6,8-ethanediylidenecyclopentacyclononene-4,10-dicarboxylate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 408.139530423 u
Formula C24H24O4S
InChI InChI=1S/C24H24O4S/c1-27-23(25)14-9-11-8-12-10-15(24(26)28-2)18-17(14)20-19(16(11)12)21(18)22(20)29-13-6-4-3-5-7-13/h3-7,9-12,16-22H,8H2,1-2H3/t11-,12+,16?,17-,18+,19?,20+,21-,22+
InChIKey XDVGAWSXNAFFBJ-CAELNCBNSA-N
Molecular Weight 408.512 g/mol
SMILES C=1([C@]2([C@]3(C(=C[C@]4(C[C@@](C1)(C4C1[C@@]2([C@](SC2=CC=CC=C2)([C@@]31[H])[H])[H])[H])[H])C(=O)OC)[H])[H])C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.882477