{[(2Z,4As,8S,8As)-2-(2-Oxo-7-Tetradecanylidene)Octahydro-2H-Chromen-8-Yl]Sulfanyl}Acetic Acid

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Properties Simple | Detailed

Formula C25H42O4S
IUPAC Name 2-[[(2z,4as,8s,8as)-2-[1-(5-oxohexyl)octylidene]-3,4,4a,5,6,7,8,8a-octahydrochromen-8-yl]sulfanyl]acetic acid
Molecular Mass 438.664 g·mol−1
Heat of Formation -1023.6 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 588.96 Å 3
Surface Area 473.8 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.24 ± eV
Point Group Symmetry C1
Synonyms
  • ((octahydro-2-oxo-7-tetradecylidene-2h-1-benzopyran-8-yl)thio)acetic acid
  • (4aalpha,7z,8beta,8abeta)-((octahydro-2-oxo-7-tetradecylidene-2h-1-benzopyran-8-yl)thio)acetic acid
  • 2-[[(2z,4as,8s,8as)-2-(2-oxotetradecan-7-ylidene)-3,4,4a,5,6,7,8,8a-octahydrochromen-8-yl]sulfanyl]acetic acid
  • 2-[[(2z,4as,8s,8as)-2-(2-oxotetradecan-7-ylidene)-3,4,4a,5,6,7,8,8a-octahydrochromen-8-yl]sulfanyl]ethanoic acid
  • 2-[[(2z,4as,8s,8as)-2-[1-(5-ketohexyl)octylidene]-3,4,4a,5,6,7,8,8a-octahydrochromen-8-yl]thio]acetic acid
  • 2-[[(2z,4as,8s,8as)-2-[1-(5-oxohexyl)octylidene]-3,4,4a,5,6,7,8,8a-octahydrochromen-8-yl]sulfanyl]acetic acid
  • 2-[[(2z,4as,8s,8as)-2-[1-(5-oxohexyl)octylidene]-3,4,4a,5,6,7,8,8a-octahydrochromen-8-yl]thio]acetic acid
  • acetic acid, ((octahydro-2-oxo-7-tetradecylidene-2h-1-benzopyran-8-yl)thio)-, (4aalpha,7z,8beta,8abeta)-
  • mdl 43,291
  • mdl 43291
CAS Number(s)
  • 129357-91-1
InChIKey SOLABHDTQQWQEM-XXPBHPIPSA-N
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