(3S,4Ar,6S,8Ar)-6-(4-Carboxybenzyl)Decahydro-3-Isoquinolinecarboxylic Acid

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Properties Simple | Detailed

Formula C18H23NO4
IUPAC Name (3s,4ar,6s,8ar)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Molecular Mass 317.380 g·mol−1
Heat of Formation -764.6 ± 16.7 kJ·mol−1
Dipole Moment 2.63 ± 1.08 D
Volume 386.3 Å 3
Surface Area 333.85 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4ar,6s,8ar)-6-(4-carboxybenzyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
  • (3s,4ar,6s,8ar)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
InChIKey YVMADKYPKNLVGU-BVUBDWEXSA-N
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