Methyl 3-[(3Ar,5Ar,6S,7S,9Ar,9Br)-7-Isopropenyl-9A,9B-Dimethyl-3A,4,5,5A,6,7,8,9,9A,9B-Decahydro-1H-Cyclopenta[A]Naphthalen-6-Yl]Propanoate

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Properties Simple | Detailed

Formula C22H34O2
IUPAC Name methyl 3-[(3ar,5ar,6s,7s,9ar,9br)-7-isopropenyl-9a,9b-dimethyl-3a,4,5,5a,6,7,8,9-octahydro-1h-cyclopenta[a]naphthalen-6-yl]propanoate
Molecular Mass 330.504 g·mol−1
Heat of Formation -429.3 ± 16.7 kJ·mol−1
Dipole Moment 2.66 ± 1.08 D
Volume 433.49 Å 3
Surface Area 347.09 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy 1.16 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-benz(e)indene-6-propanoic acid, 3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-, (3ar-(3aalpha,5abeta,6beta,7alpha,9aalpha,9bbeta))-
  • 3-[(3ar,5ar,6s,7s,9ar,9br)-7-isopropenyl-9a,9b-dimethyl-3a,4,5,5a,6,7,8,9-octahydro-1h-benzo[g]inden-6-yl]propanoic acid methyl ester
  • 3-[(3ar,5ar,6s,7s,9ar,9br)-7-isopropenyl-9a,9b-dimethyl-3a,4,5,5a,6,7,8,9-octahydro-1h-benzo[g]inden-6-yl]propionic acid methyl ester
  • mansumbinoic acid
  • methyl 3-[(3ar,5ar,6s,7s,9ar,9br)-7-isopropenyl-9a,9b-dimethyl-3a,4,5,5a,6,7,8,9-octahydro-1h-benzo[g]inden-6-yl]propanoate
  • methyl 3-[(3ar,5ar,6s,7s,9ar,9br)-9a,9b-dimethyl-7-prop-1-en-2-yl-3a,4,5,5a,6,7,8,9-octahydro-1h-benzo[g]inden-6-yl]propanoate
CAS Number(s)
  • 102848-63-5
InChIKey GZLOULXNCLGCGH-MYBSLXOZSA-N
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