Methyl (1S,2R,4As,8Ar)-2-[(2R)-2-Hydroxybutyl]-3-Methyl-1,2,4A,5,6,7,8,8A-Octahydro-1-Naphthalenecarboxylate

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Properties Simple | Detailed

Formula C17H28O3
IUPAC Name methyl (1s,2r,4as,8ar)-2-[(2r)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
Molecular Mass 280.402 g·mol−1
Heat of Formation -714.2 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 365.76 Å 3
Surface Area 312.39 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy 0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r,4as,8ar)-2-[(2r)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid methyl ester
  • 1,2,4a,5,6,7,8,8a-octahydro-2-(2-hydroxybutyl)-1,3-dimethyl-1-naphthalenecarboxylic acid (1alpha,2beta(r*),4aalpha,8aalpha)-(-)-
  • 1-naphthalenecarboxylic acid, 1,2,4a,5,6,7,8,8a-octahydro-2-(2-hydroxybutyl)-1,3-dimethyl-, (1alpha,2beta(r*),4aalpha,8aalpha)-(-)-
  • methyl (1s,2r,4as,8ar)-2-[(2r)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
  • pi 201
  • pi-201
CAS Number(s)
  • 143605-56-5
InChIKey UMSPFLJZBBTPKA-SUJAAXHWSA-N
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