(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-3,4-Dihydro-2H-Thiochromen-6-Yl Acetate

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Properties Simple | Detailed

Formula C31H52O2S
IUPAC Name 1-[(2r)-2-[(4r,8s)-11-cyclopropyl-4,8-dimethyl-undecyl]-2,5,7,8-tetramethyl-thiochroman-6-yl]oxyethenol
Molecular Mass 488.808 g·mol−1
Heat of Formation -775.2 ± 16.7 kJ·mol−1
Dipole Moment 2.44 ± 1.08 D
Volume 673.05 Å 3
Surface Area 575.95 Å 2
HOMO Energy -7.94 ± 0.55 eV
LUMO Energy 0.18 ± eV
Point Group Symmetry C1
Synonyms
  • 1-thio-alpha-tocopherol
  • 2h-1-benzothiopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, (2r*(4r*,8r*))-(+-)-
  • [(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]thiochroman-6-yl] acetate
  • [(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]thiochroman-6-yl] ethanoate
  • acetic acid [(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]-6-thiochromanyl] ester
  • acetic acid [(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]thiochroman-6-yl] ester
CAS Number(s)
  • 133869-30-4
InChIKey PHDCNCCBUMXPPQ-CEFNRUSXSA-N
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