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[(2R,3S,4R,4aR,4bR,5S,8aS,9aS)-3,4-diacetoxy-7-iodo-5-methyl-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b]benzofuran-2-yl]methyl acetate

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

[(2R,3S,4R,4aR,4bR,5S,8aS,9aS)-3,4-diacetoxy-7-iodo-5-methyl-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b]benzofuran-2-yl]methyl acetate
SpectraBase Compound ID GsyPSqhboVc
InChI InChI=1S/C19H25IO8/c1-8-5-12(20)6-13-15(8)16-18(26-11(4)23)17(25-10(3)22)14(7-24-9(2)21)28-19(16)27-13/h5,8,13-19H,6-7H2,1-4H3/t8-,13+,14-,15+,16-,17-,18-,19+/m1/s1
InChIKey FEZLMIUBZKIHLA-LYOGNUMUSA-N
Mol Weight 508.31 g/mol
Molecular Formula C19H25IO8
Exact Mass 508.059413 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID COzKn4huofQ
Name [(2R,3S,4R,4ar,4br,5S,8as,9as)-3,4-Diacetoxy-7-iodo-5-methyl-3,4,4A,4B,5,8,8A,9A-octahydro-2H-pyrano[2,3-B]benzofuran-2-yl]methyl acetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 508.059412757 u
Formula C19H25IO8
InChI InChI=1S/C19H25IO8/c1-8-5-12(20)6-13-15(8)16-18(26-11(4)23)17(25-10(3)22)14(7-24-9(2)21)28-19(16)27-13/h5,8,13-19H,6-7H2,1-4H3/t8-,13+,14-,15+,16-,17-,18-,19+/m1/s1
InChIKey FEZLMIUBZKIHLA-LYOGNUMUSA-N
Molecular Weight 508.305 g/mol
SMILES [C@@]12([C@@](O[C@@]3([C@@]2([C@@](C=C(I)C3)(C)[H])[H])[H])(O[C@@]([C@]([C@@]1(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.829935