Ajulemic Acid

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Properties Simple | Detailed

Formula C25H36O4
IUPAC Name (6ar,10ar)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
Molecular Mass 400.551 g·mol−1
Heat of Formation -899.1 ± 16.7 kJ·mol−1
Dipole Moment 2.56 ± 1.08 D
Volume 518.22 Å 3
Surface Area 435.96 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (6ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
  • (6ar,10ar)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
  • 6h-dibenzo(b,d)pyran-9-carboxylic acid, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6ar,10ar)
  • aja
  • cpl-7075
  • ct-3
  • dmh-thc-11-oic
  • ip-751
CAS Number(s)
  • 137945-48-3
InChIKey YCHYFHOSGQABSW-RTBURBONSA-N
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