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YJGVMLPVUAXIQN-BBLUDWJGSA-N

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

YJGVMLPVUAXIQN-BBLUDWJGSA-N
SpectraBase Compound ID 4pTSc1HXOT0
InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20+/m0/s1
InChIKey YJGVMLPVUAXIQN-BBLUDWJGSA-N
Mol Weight 414.41 g/mol
Molecular Formula C22H22O8
Exact Mass 414.131468 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2sVAo00HfrA
Name (5S,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
CAS Registry Number 4375-06-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H22O8
InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20+/m0/s1
InChIKey YJGVMLPVUAXIQN-BBLUDWJGSA-N
Molecular Weight 414.410 g/mol
SMILES O[C@@]1(c2c(cc3c(c2)OCO3)[C@]([C@]2([C@@]1(COC2=O)[H])[H])(c1cc(OC)c(c(c1)OC)OC)[H])[H]
SPLASH splash10-0006-9000000000-5845bcb429581c366ede
Source of Spectrum J-54-4290-24
Synonyms (5S,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (5S,5aR,8aS,9R)-5-oxidanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Wiley ID 1375340