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(12R)-12-methyl-3,3-bis(phenylsulfanyl)-1-oxacyclotridecan-2-one

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

(12R)-12-methyl-3,3-bis(phenylsulfanyl)-1-oxacyclotridecan-2-one
SpectraBase Compound ID 7bXKzLnonNL
InChI InChI=1S/C25H32O2S2/c1-21-14-8-4-2-3-5-13-19-25(24(26)27-20-21,28-22-15-9-6-10-16-22)29-23-17-11-7-12-18-23/h6-7,9-12,15-18,21H,2-5,8,13-14,19-20H2,1H3/t21-/m1/s1
InChIKey LGMMKBMXNZWJRZ-OAQYLSRUSA-N
Mol Weight 428.6 g/mol
Molecular Formula C25H32O2S2
Exact Mass 428.184373 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BIkELbz0vmh
Name (12R)-12-Methyl-3,3-bis(phenylsulfanyl)-1-oxacyclotridecan-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.184372616 u
Formula C25H32O2S2
InChI InChI=1S/C25H32O2S2/c1-21-14-8-4-2-3-5-13-19-25(24(26)27-20-21,28-22-15-9-6-10-16-22)29-23-17-11-7-12-18-23/h6-7,9-12,15-18,21H,2-5,8,13-14,19-20H2,1H3/t21-/m1/s1
InChIKey LGMMKBMXNZWJRZ-OAQYLSRUSA-N
Molecular Weight 428.649 g/mol
SMILES C1(C(OC[C@](C)(CCCCCCCC1)[H])=O)(SC=1C=CC=CC1)SC1=CC=CC=C1