(2E,4E,6E)-7-[7-(Heptyloxy)-4,4-Dimethyl-1,1-Dioxido-3,4-Dihydro-2H-Thiochromen-6-Yl]-3-Methyl-2,4,6-Octatrienoic Acid

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Properties Simple | Detailed

Formula C27H38O5S
IUPAC Name (2e,4e,6e)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methyl-octa-2,4,6-trienoic acid
Molecular Mass 474.653 g·mol−1
Heat of Formation -904.5 ± 16.7 kJ·mol−1
Dipole Moment 3.25 ± 1.08 D
Volume 605.55 Å 3
Surface Area 525.27 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (2e,4e,6e)-7-(7-heptoxy-1,1-diketo-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-methyl-octa-2,4,6-trienoic acid
  • (2e,4e,6e)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methyl-octa-2,4,6-trienoic acid
  • (2e,4e,6e)-7-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid
  • 2,4,6-octatrienoic acid, 7-(7-(heptyloxy)-3,4-dihydro-4,4-dimethyl-1,1-dioxido-2h-1-benzothiopyran-6-yl)-3-methyl-, (all-e)-
  • 7-(7-(heptyloxy)-3,4-dihydro-4,4-dimethyl-1,1-dioxido-2h-1-benzothiopyran-6-yl)-3-methyl-2,4,6-octatrienoic acid (all-e)-
  • ro 46-5471
  • ro-46-5471
CAS Number(s)
  • 153049-51-5
InChIKey DAQXGPCMSTXZBM-BAKLMJQHSA-N
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