Picrocrocin

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Properties Simple | Detailed

Formula C16H26O7
IUPAC Name (4r)-2,6,6-trimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde
Molecular Mass 330.373 g·mol−1
Heat of Formation -1297.8 ± 16.7 kJ·mol−1
Dipole Moment 5.72 ± 1.08 D
Volume 399.02 Å 3
Surface Area 327.95 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy 0.61 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-2,6,6-trimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-cyclohexene-1-carbaldehyde
  • (4r)-2,6,6-trimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde
  • (4r)-2,6,6-trimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde
  • (4r)-2,6,6-trimethyl-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde
  • (4r)-2,6,6-trimethyl-4-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1-cyclohexenecarboxaldehyde
  • (r)-4-(beta-d-glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
  • 1-cyclohexene-1-carboxaldehyde, 4-(beta-d-glucopyranosyloxy)-2,6,6-trimethyl-, (r)-
  • 4-(beta-d-glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
CAS Number(s)
  • 138-55-6
InChIKey WMHJCSAICLADIN-WYWSWGBSSA-N
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