(1S,5S,6R,8As)-5-[(3R)-3-Hydroxy-3-Methyl-4-Penten-1-Yl]-1,5,6-Trimethyl-1,2,3,5,6,7,8,8A-Octahydro-1-Naphthalenecarboxylic Acid

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Properties Simple | Detailed

Formula C20H32O3
IUPAC Name (1s,5s,6r,8as)-5-[(3r)-3-hydroxy-3-methyl-pent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
Molecular Mass 320.466 g·mol−1
Heat of Formation -720.8 ± 16.7 kJ·mol−1
Dipole Moment 4.12 ± 1.08 D
Volume 420.72 Å 3
Surface Area 315.36 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy 0.93 ± eV
Point Group Symmetry C1
Synonyms
  • (13r)-13-hydroxy-1(10),14-ent-halimadien-18-oic acid
  • (1s,5s,6r,8as)-5-[(3r)-3-hydroxy-3-methyl-pent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
  • (1s,5s,6r,8as)-5-[(3r)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
  • 1-naphthalenecarboxylic acid, 1,2,3,5,6,7,8,8a-octahydro-5-[(3r)-3-hydroxy-3-methyl-4-pentenyl]-1,5,6-trimethyl-, (1s,5s,6r,8as)-
  • 5-(3-hydroxy-3-methyl-pent-4-enyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalene-1-carboxylic acid
  • rel-(1r,5r,6s,8ar)-5-[(3s)-3-hydroxy-3-methylpent-4-en-1-yl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
InChIKey LRUXWKFVLKWKRF-KXAOQFNBSA-N
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