(4Ar,5S,6R,8Ar)-5-[(3Z)-4-Carboxy-3-Methyl-3-Buten-1-Yl]-5,6,8A-Trimethyl-3,4,4A,5,6,7,8,8A-Octahydro-1-Naphthalenecarboxylic Acid

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Properties Simple | Detailed

Formula C20H30O4
IUPAC Name (4ar,5s,6r,8ar)-5-[(z)-4-carboxy-3-methyl-but-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Molecular Mass 334.450 g·mol−1
Heat of Formation -888.1 ± 16.7 kJ·mol−1
Dipole Moment 4.03 ± 1.08 D
Volume 426.4 Å 3
Surface Area 337.06 Å 2
HOMO Energy -10.10 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (4ar,5s,6r,8ar)-5-[(z)-5-hydroxy-3-methyl-5-oxo-pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
  • (4ar,5s,6r,8ar)-5-[(z)-5-hydroxy-3-methyl-5-oxopent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
  • (4ar,5s,6r,8ar)-5-[(z)-5-hydroxy-5-keto-3-methyl-pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CAS Number(s)
  • 146985-82-2
InChIKey FMWSHZRIJXQMOO-RUJIAIRVSA-N
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