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13-(Methoxycarbonyl)-1-acetoxy-2-hydroxy-4-methyl-5-oxo-8,9-epoxy-9-(acetoxymethyl)-6-oxabicyclo[3,4-b]trideca-9,11-diene

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

13-(Methoxycarbonyl)-1-acetoxy-2-hydroxy-4-methyl-5-oxo-8,9-epoxy-9-(acetoxymethyl)-6-oxabicyclo[3,4-b]trideca-9,11-diene
SpectraBase Compound ID BQ1kswTnapC
InChI InChI=1S/C26H34O13/c1-13(11-34-14(2)27)20-22(37-17(5)30)21(36-16(4)29)19(25(32)33-7)9-8-10-26(12-35-15(3)28)24(39-26)23(20)38-18(6)31/h8-10,13,20-24H,11-12H2,1-7H3/b10-8-,19-9-/t13?,20-,21-,22+,23+,24-,26+/m1/s1
InChIKey BZRXJKNGLRPZEJ-AVDYXZNVSA-N
Mol Weight 554.5 g/mol
Molecular Formula C26H34O13
Exact Mass 554.199941 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID E6PIoXRbYRx
Name 13-(Methoxycarbonyl)-1-acetoxy-2-hydroxy-4-methyl-5-oxo-8,9-epoxy-9-(acetoxymethyl)-6-oxabicyclo[3,4-B]trideca-9,11-diene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 554.199941142 u
Formula C26H34O13
InChI InChI=1S/C26H34O13/c1-13(11-34-14(2)27)20-22(37-17(5)30)21(36-16(4)29)19(25(32)33-7)9-8-10-26(12-35-15(3)28)24(39-26)23(20)38-18(6)31/h8-10,13,20-24H,11-12H2,1-7H3/b10-8-,19-9-/t13?,20-,21-,22+,23+,24-,26+/m1/s1
InChIKey BZRXJKNGLRPZEJ-AVDYXZNVSA-N
Molecular Weight 554.545 g/mol
Nominal Mass 554 u
SMILES [C@]12([C@]([C@]([C@@]([C@](OC(=O)C)([C@@](\C(=C\C=C/2)C(=O)OC)(OC(=O)C)[H])[H])(C(COC(=O)C)C)[H])(OC(=O)C)[H])([H])O1)COC(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.814598