Rupestric Acid

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Formula C15H22O2
IUPAC Name 2-[(3r,5s,8s,8as)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid
Molecular Mass 234.334 g·mol−1
Heat of Formation -394.8 ± 16.7 kJ·mol−1
Dipole Moment 1.20 ± 1.08 D
Volume 309.38 Å 3
Surface Area 260.89 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 0.00 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(3r,5s,8s,8as)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acrylic acid
  • 2-[(3r,5s,8s,8as)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid
  • 5-azuleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-, (3r-(3alpha,5alpha,8beta,8aalpha))-
CAS Number(s)
  • 98873-75-7
InChIKey YLHKXUGXGXKMRY-LFSVMHDDSA-N
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