A-((2E,3As,4R,5R,6As)-4-((1E,3S)-3-Cyclohexyl-3-Hydroxypropenyl)Hexahydro-5-Hydroxy-2(1H)-Pentalenylidene)-M-Toluic Acid

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Properties Simple | Detailed

Formula C25H32O4
IUPAC Name 3-[(e)-[(3as,4r,5r,6as)-4-[(e,3s)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]methyl]benzoic acid
Molecular Mass 396.519 g·mol−1
Heat of Formation -734.3 ± 16.7 kJ·mol−1
Dipole Moment 4.20 ± 1.08 D
Volume 502.61 Å 3
Surface Area 428.46 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(e)-[(3as,4r,5r,6as)-4-[(e,3s)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]methyl]benzoic acid
  • 3-[(e)-[(3as,4r,5r,6as)-4-[(e,3s)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1h-pentalen-2-ylidene]methyl]benzoic acid
  • alpha-((2e,3as,4r,5r,6as)-4-((1e,3s)-3-cyclohexyl-3-hydroxypropenyl)hexahydro-5-hydroxy-2(1h)-pentalenylidene)-m-toluic acid
  • cg-4305
CAS Number(s)
  • 87269-59-8
InChIKey OINUMRGCICIETD-CGKNXJIZSA-N
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