ChemSpider 2D Image | Dimethyl 1-{(3S,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate | C30H39N5O6

Dimethyl 1-{(3S,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate

  • Molecular FormulaC30H39N5O6
  • Average mass565.661 Da
  • Monoisotopic mass565.290039 Da
  • ChemSpider ID23036727

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{(3S,5S)-5-(1,3-Dihydro-2-benzofuran-5-ylcarbamoyl)-1-[2-(2,6,6-triméthyl-1-cyclohexén-1-yl)éthyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-[(3S,5S)-5-[[(1,3-dihydro-5-isobenzofuranyl)amino]carbonyl]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinyl]-, dimethyl ester [ACD/Index Name]
Dimethyl 1-{(3S,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1-{(3S,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinyl}-1H-1,2,3-triazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
dimethyl 1-{(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 151.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 68.02
ACD/KOC (pH 5.5): 390.27
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 519.95
ACD/KOC (pH 7.4): 2983.28
Polar Surface Area: 125 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 420.1±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement