5-{(3As,5R,6R,6As)-5-Hydroxy-6-[(1E,4S)-4-Hydroxy-4-Methyl-1-Octen-1-Yl]-1,3A,4,5,6,6A-Hexahydro-2-Pentalenyl}Pentanoic Acid

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Properties Simple | Detailed

Formula C22H36O4
IUPAC Name 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,4s)-4-hydroxy-4-methyl-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
Molecular Mass 364.519 g·mol−1
Heat of Formation -1000.1 ± 16.7 kJ·mol−1
Dipole Moment 2.23 ± 1.08 D
Volume 485.29 Å 3
Surface Area 374.14 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 4.05 ± eV
Point Group Symmetry C1
Synonyms
  • 2-pentalenepentanoic acid, 1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-(4-hydroxy-4-methyl-1-octenyl)-, (3as-(3aalpha,5beta,6alpha(1e,4r*),6aalpha))-
  • 5-(-7-hydroxy-6-(4-hydroxy-4-methyl-1-octenyl)bicyclo(3.3.0)oct-2-en-3-yl)pentanoic acid
  • 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,4s)-4-hydroxy-4-methyl-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
  • 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,4s)-4-hydroxy-4-methyl-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]valeric acid
  • 5-[(3as,5r,6r,6as)-5-hydroxy-6-[(e,4s)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
  • tei 3356
  • tei-3356
CAS Number(s)
  • 133906-74-8
InChIKey WJDXRLOGFZXXNY-OFYJTPHNSA-N
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