(2Z)-3-{(2R,3S)-3-[(5S)-5-(β-D-Glucopyranosyloxy)-2,6,6-Trimethyl-1-Cyclohexen-1-Yl]-5-Methyl-3,6-Dihydro-2H-Pyran-2-Yl}-2-Methylacrylic Acid

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Properties Simple | Detailed

Formula C25H38O9
IUPAC Name (z)-2-methyl-3-[(2r,3s)-5-methyl-3-[(5s)-2,6,6-trimethyl-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexen-1-yl]-3,6-dihydro-2h-pyran-2-yl]prop-2-enoic acid
Molecular Mass 482.564 g·mol−1
Heat of Formation -1679.1 ± 16.7 kJ·mol−1
Dipole Moment 3.05 ± 1.08 D
Volume 595.77 Å 3
Surface Area 446.38 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -0.26 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-2-methyl-3-[(2r,3s)-5-methyl-3-[(5s)-2,6,6-trimethyl-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-cyclohexenyl]-3,6-dihydro-2h-pyran-2-yl]prop-2-enoic acid
  • (z)-2-methyl-3-[(2r,3s)-5-methyl-3-[(5s)-2,6,6-trimethyl-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-cyclohexenyl]-3,6-dihydro-2h-pyran-2-yl]acrylic acid
  • (z)-2-methyl-3-[(2r,3s)-5-methyl-3-[(5s)-2,6,6-trimethyl-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1-cyclohexenyl]-3,6-dihydro-2h-pyran-2-yl]prop-2-enoic acid
InChIKey FZWWJIXYNHHIJI-OFULADLDSA-N
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