Ligurobustoside O

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Properties Simple | Detailed

Formula C31H42O13
IUPAC Name 2-[3,5-dioxo-2-(oxomethylene)-6-[2-[2-(oxomethylene)cyclopropyl]ethynoxy]tetrahydropyran-4-yl]oxy-6-(4-hydroxybuta-1,3-diynyl)tetrahydropyran-3,4,5-trione hydrate
Molecular Mass 622.657 g·mol−1
Heat of Formation -2224.4 ± 16.7 kJ·mol−1
Dipole Moment 5.98 ± 1.08 D
Volume 743.78 Å 3
Surface Area 598.94 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy 2.24 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(4-hydroxyphenyl)acrylic acid [(2r,3r,4r,5r,6r)-5-hydroxy-6-[(2e)-6-keto-3,7-dimethyl-octa-2,7-dienoxy]-2-methylol-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester
  • (e)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2r,3r,4r,5r,6r)-6-[(2e)-3,7-dimethyl-6-oxoocta-2,7-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-tetrahydropyranyl] ester
  • [(2r,3r,4r,5r,6r)-6-[(2e)-3,7-dimethyl-6-oxo-octa-2,7-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate
  • [(2r,3r,4r,5r,6r)-6-[(2e)-3,7-dimethyl-6-oxo-octa-2,7-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate
  • [(2r,3r,4r,5r,6r)-6-[(2e)-3,7-dimethyl-6-oxoocta-2,7-dienoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate
InChIKey UGBXTEQHQHJRAF-GIFALGDASA-N
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