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1-o-Benzyl-2,3-o-isopropylideneconduritol-B

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

1-o-Benzyl-2,3-o-isopropylideneconduritol-B
SpectraBase Compound ID 7uPPCXgsOhG
InChI InChI=1S/C16H20O4/c1-16(2)19-14-12(17)8-9-13(15(14)20-16)18-10-11-6-4-3-5-7-11/h3-9,12-15,17H,10H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKey QLRNBRPREURFGF-BYNSBNAKSA-N
Mol Weight 276.33 g/mol
Molecular Formula C16H20O4
Exact Mass 276.136159 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CARbHME1vSh
Name 1-o-Benzyl-2,3-o-isopropylideneconduritol-B
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 276.136159120 u
Formula C16H20O4
InChI InChI=1S/C16H20O4/c1-16(2)19-14-12(17)8-9-13(15(14)20-16)18-10-11-6-4-3-5-7-11/h3-9,12-15,17H,10H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKey QLRNBRPREURFGF-BYNSBNAKSA-N
SMILES [C@]1(O)([C@@]2([C@@]([C@@](OCC3=CC=CC=C3)(C=C1)[H])(OC(O2)(C)C)[H])[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.918518