For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

(2S,3S,3aR,5aS,9aS,9bR)-2-(1,3-dithiolan-2-yl)-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3-carboxaldehyde

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

(2S,3S,3aR,5aS,9aS,9bR)-2-(1,3-dithiolan-2-yl)-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3-carboxaldehyde
SpectraBase Compound ID 90dkDuWGF1h
InChI InChI=1S/C22H36OS2/c1-19(2)8-6-9-20(3)15(19)7-10-21(4)16(20)13-22(5,17(21)14-23)18-24-11-12-25-18/h14-18H,6-13H2,1-5H3/t15-,16+,17-,20-,21+,22-/m0/s1
InChIKey CFPKCJHWZAQYDU-MNJVBOLNSA-N
Mol Weight 380.6 g/mol
Molecular Formula C22H36OS2
Exact Mass 380.220758 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 5qfXMHeioNF
Name (2S,3S,3ar,5as,9as,9br)-2-(1,3-Dithiolan-2-yl)-2,3A,6,6,9A-pentamethyl-3,4,5,5A,7,8,9,9B-octahydro-1H-cyclopenta[A]naphthalene-3-carboxaldehyde
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 380.220758126 u
Formula C22H36OS2
InChI InChI=1S/C22H36OS2/c1-19(2)8-6-9-20(3)15(19)7-10-21(4)16(20)13-22(5,17(21)14-23)18-24-11-12-25-18/h14-18H,6-13H2,1-5H3/t15-,16+,17-,20-,21+,22-/m0/s1
InChIKey CFPKCJHWZAQYDU-MNJVBOLNSA-N
Molecular Weight 380.649 g/mol
SMILES [C@]12([C@@]([C@]3(CCCC([C@@]3(CC2)[H])(C)C)C)(C[C@@]([C@]1(C=O)[H])(C1SCCS1)C)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.875243