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(5S,5aR,8aS,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

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

(5S,5aR,8aS,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SpectraBase Compound ID K2mF9vchMSX
InChI InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18+,19+/m0/s1
InChIKey YVCVYCSAAZQOJI-VEFTVXKRSA-N
Mol Weight 400.38 g/mol
Molecular Formula C21H20O8
Exact Mass 400.115818 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FTBc1tRkpei
Name (5S,5ar,8as,9R)-5-Hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5A,6,8A,9-tetrahydro-5H-isobenzofuro[5,6-F][1,3]benzodioxol-8-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.115817596 u
Formula C21H20O8
InChI InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18+,19+/m0/s1
InChIKey YVCVYCSAAZQOJI-VEFTVXKRSA-N
Molecular Weight 400.383 g/mol
SMILES C1=2C(=CC3=C(C2)[C@]([C@@]2([C@]([C@@]3(C=3C=C(C(=C(C3)OC)O)OC)[H])(C(OC2)=O)[H])[H])(O)[H])OCO1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.827782