(3S,3'S,5R,5'R,6'S,9'Cis)-6,7-Didehydro-5,5',6,6'-Tetrahydro-5',6'-Epoxy-β,β-Carotene-3,3',5-Triol

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Properties Simple | Detailed

Formula C40H56O4
IUPAC Name [3-ethynyl-4-[[2-[2-(2-methylcyclopropen-1-yl)ethynyl]cyclopropylidene]methylene]-5-oxabicyclo[4.1.0]hept-1(6)-en-2-ylidene]methanone; 4-ethynyl-5-methyl-6-methylene-cyclohexa-2,4-dien-1-one; formaldehyde
Molecular Mass 600.870 g·mol−1
Heat of Formation -455.8 ± 16.7 kJ·mol−1
Dipole Moment 3.27 ± 1.08 D
Volume 829.05 Å 3
Surface Area 670.22 Å 2
HOMO Energy -7.88 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r)-6-{(3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,4r,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene}-1,5,5-trimethylcyclohexane-1,3-diol
  • (1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol
  • (1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
  • (3s,5r,6r,3's,5'r,6's)-5',6'-epoxy-6,7-didehydro- 5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol, 9'-cis-neoxanthin
  • (3s,5r,6r,3's,5'r,6's)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol
  • 9'-cis-neoxanthin
  • beta,beta-carotene, 6,7-didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-3,3',5-trihydroxy-, (3s,3's,5r,5'r,6r,6's,9'-cis)-
  • lmpr01070283
  • nex
CAS Number(s)
  • 2034-64-2
  • 23727-42-6
  • 157966-40-0
InChIKey PGYAYSRVSAJXTE-FTLOKQSXSA-N
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