(1S,4Ar,5S,8Ar)-5-[(3E)-4-Carboxy-3-Methyl-3-Buten-1-Yl]-1,4A-Dimethyl-6-Methylenedecahydro-1-Naphthalenecarboxylic Acid

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Properties Simple | Detailed

Formula C20H30O4
IUPAC Name (1s,4ar,5s,8ar)-5-[(e)-4-carboxy-3-methyl-but-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid
Molecular Mass 334.450 g·mol−1
Heat of Formation -889.4 ± 16.7 kJ·mol−1
Dipole Moment 3.91 ± 1.08 D
Volume 426.16 Å 3
Surface Area 345.76 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4ar,5s,8ar)-5-[(e)-5-hydroxy-3-methyl-5-oxo-pent-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid
  • (1s,4ar,5s,8ar)-5-[(e)-5-hydroxy-3-methyl-5-oxo-pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid
  • (1s,4ar,5s,8ar)-5-[(e)-5-hydroxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylene-1-decalincarboxylic acid
  • (1s,4ar,5s,8ar)-5-[(e)-5-hydroxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid
  • (1s,4ar,5s,8ar)-5-[(e)-5-hydroxy-5-keto-3-methyl-pent-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid
  • agathic acid
  • labda-8(17),13-diene-15,19-dioic acid
CAS Number(s)
  • 640-28-8
InChIKey QYCOHMYDSOZCQD-GWEOMKHGSA-N
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