[(2S,3R,4R,4As,10Br)-3,4,8,10-Tetrahydroxy-9-Methoxy-6-Oxo-2,3,4,4A,6,10B-Hexahydropyrano[3,2-C]Isochromen-2-Yl]Methyl 4-Hydroxy-3,5-Dimethoxybenzoate

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Properties Simple | Detailed

Formula C23H24O13
IUPAC Name [(2s,3r,4r,4as,10br)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2h-pyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxy-benzoate
Molecular Mass 508.429 g·mol−1
Heat of Formation -2002.5 ± 16.7 kJ·mol−1
Dipole Moment 5.69 ± 1.08 D
Volume 544.59 Å 3
Surface Area 418.59 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
Synonyms
  • 11-o-syringylbergenin
  • 4-hydroxy-3,5-dimethoxy-benzoic acid [(2s,3r,4r,4as,10br)-3,4,8,10-tetrahydroxy-6-keto-9-methoxy-3,4,4a,10b-tetrahydro-2h-pyrano[5,6-c]isochromen-2-yl]methyl ester
  • 4-hydroxy-3,5-dimethoxybenzoic acid [(2s,3r,4r,4as,10br)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2h-pyrano[5,6-c]isochromen-2-yl]methyl ester
  • [(2s,3r,4r,4as,10br)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2h-pyrano[5,6-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxy-benzoate
  • [(2s,3r,4r,4as,10br)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2h-pyrano[5,6-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CAS Number(s)
  • 126485-47-0
InChIKey GXCBETDJJWPGAQ-PCOXRIKQSA-N
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