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(4R*,5S*)-5-Phenylthio-7-dodecyn-4-ol acetate

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

(4R*,5S*)-5-Phenylthio-7-dodecyn-4-ol acetate
SpectraBase Compound ID 4dYsOatM018
InChI InChI=1S/C20H28O2S/c1-4-6-7-8-12-16-20(19(13-5-2)22-17(3)21)23-18-14-10-9-11-15-18/h9-11,14-15,19-20H,4-7,13,16H2,1-3H3/t19-,20+/m1/s1
InChIKey HVAFXROOYNJHEF-UXHICEINSA-N
Mol Weight 332.5 g/mol
Molecular Formula C20H28O2S
Exact Mass 332.181001 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JAwFBxazpzT
Name (4R*,5S*)-5-Phenylthio-7-dodecyn-4-ol acetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.181001314 u
Formula C20H28O2S
InChI InChI=1S/C20H28O2S/c1-4-6-7-8-12-16-20(19(13-5-2)22-17(3)21)23-18-14-10-9-11-15-18/h9-11,14-15,19-20H,4-7,13,16H2,1-3H3/t19-,20+/m1/s1
InChIKey HVAFXROOYNJHEF-UXHICEINSA-N
Molecular Weight 332.502 g/mol
SMILES C(#CCCCC)C[C@](SC=1C=CC=CC1)([C@](OC(=O)C)(CCC)[H])[H]