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Anti-4,5,6,8-tetra-o-benzyl-1,2-dideoxy-1-phenyl-D-glycero-D-gulo-oct-1-ynitol

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

Anti-4,5,6,8-tetra-o-benzyl-1,2-dideoxy-1-phenyl-D-glycero-D-gulo-oct-1-ynitol
SpectraBase Compound ID E6DXHAOpxOt
InChI InChI=1S/C42H42O6/c43-38(27-26-33-16-6-1-7-17-33)40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(44)32-45-28-34-18-8-2-9-19-34/h1-25,38-44H,28-32H2/t38-,39+,40-,41+,42+/m0/s1
InChIKey QNWWGJDRVXGSNP-CTLZPSQBSA-N
Mol Weight 642.8 g/mol
Molecular Formula C42H42O6
Exact Mass 642.298139 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7caJ29r59Vf
Name Anti-4,5,6,8-tetra-o-benzyl-1,2-dideoxy-1-phenyl-D-glycero-D-gulo-oct-1-ynitol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 642.298139066 u
Formula C42H42O6
InChI InChI=1S/C42H42O6/c43-38(27-26-33-16-6-1-7-17-33)40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(44)32-45-28-34-18-8-2-9-19-34/h1-25,38-44H,28-32H2/t38-,39+,40-,41+,42+/m0/s1
InChIKey QNWWGJDRVXGSNP-CTLZPSQBSA-N
Molecular Weight 642.792 g/mol
SMILES [C@@]([C@](OCC1=CC=CC=C1)([C@](O)(COCC1=CC=CC=C1)[H])[H])([C@@](OCC1=CC=CC=C1)([C@](C#CC1=CC=CC=C1)(O)[H])[H])(OCC1=CC=CC=C1)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.940408