(3R,3'S,6'R)-4',5'-Didehydro-5',6'-Dihydro-β,β-Carotene-3,3'-Diol

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Properties Simple | Detailed

Formula C32H22O2
IUPAC Name [3-[(2-buta-1,3-diynylcyclopropylidene)methylene]-2-ethynyl-4-methylene-cyclopentylidene]methanone; [2-ethynyl-4-methyl-3-[2-(2-methylcyclopropen-1-yl)ethynyl]cyclopent-3-en-1-ylidene]methanone
Molecular Mass 438.516 g·mol−1
Heat of Formation -208.8 ± 16.7 kJ·mol−1
Dipole Moment 3.11 ± 1.08 D
Volume 808.54 Å 3
Surface Area 684.17 Å 2
HOMO Energy -7.94 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol
  • (1s,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-2-enol
  • (1s,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
  • lmpr01070030
  • lutein b/ calthaxanthin/ 3'-epilutein
InChIKey KBPHJBAIARWVSC-IRHPOQNPSA-N
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