Butyl (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-Hydroxy-3-Methoxyphenyl)-2-Propenoyl]Oxy}Cyclohexanecarboxylate

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Formula C21H28O9
IUPAC Name butyl (1s,3r,4r,5r)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylate
Molecular Mass 424.442 g·mol−1
Heat of Formation -1584.4 ± 16.7 kJ·mol−1
Dipole Moment 5.31 ± 1.08 D
Volume 494.51 Å 3
Surface Area 447.84 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.82 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-cyclohexane-1-carboxylic acid butyl ester
  • (1s,3r,4r,5r)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid butyl ester
  • butyl (1s,3r,4r,5r)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylate
  • butyl (1s,3r,4r,5r)-1,3,4-trihydroxy-5-[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
  • cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, butyl ester, (1s,3r,4r,5r)-
CAS Number(s)
  • 214353-00-1
InChIKey VMOJOFCRHPIIGU-CTEQKCRWSA-N
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