Theograndin I

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Properties Simple | Detailed

Formula C21H18O15S
IUPAC Name carbon dioxide; 2-[[4,5-dioxo-3,6-bis(oxomethylene)-4ah-cyclopenta[b]pyran-7-yl]oxy]tetrahydropyran-3,4,5-trione; sulfur trioxide
Molecular Mass 542.424 g·mol−1
Heat of Formation -2389.2 ± 16.7 kJ·mol−1
Dipole Moment 5.54 ± 1.08 D
Volume 536.19 Å 3
Surface Area 428.27 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-8-yl]oxy-3,5-dihydroxy-4-sulfoxy-tetrahydropyran-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxy-oxane-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxy-tetrahydropyran-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
  • (2s,3r,4s,5r,6s)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-chromenyl]oxy]-3,5-dihydroxy-4-sulfooxy-2-tetrahydropyrancarboxylic acid
InChIKey RUJCBFMBNQPWBK-DLSLMLROSA-N
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