Triphyllin A

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Properties Simple | Detailed

Formula C21H4O16
IUPAC Name 1-[4,6-dioxo-7-(oxomethylene)-5-[3,4,5-trioxo-6-(oxomethylene)tetrahydropyran-2-yl]oxy-5h-furo[2,3-e][1,3]benzodioxol-2-yl]pent-4-ene-1,2,3,5-tetrone
Molecular Mass 512.247 g·mol−1
Heat of Formation -2759.7 ± 16.7 kJ·mol−1
Dipole Moment 2.87 ± 1.08 D
Volume 735.57 Å 3
Surface Area 573.21 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -0.41 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,4s,5s,6r)-2-[(2r,4s)-4-hydroxy-2-(4-methoxyphenyl)-8-methyl-6-methylol-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-5-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • (2s,3r,4s,5s,6r)-2-[[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-chromanyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
InChIKey KIOGDCNEFKPDDB-KXKATYLASA-N
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