ChemSpider 2D Image | Benzyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate | C31H34N2O3S

Benzyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

  • Molecular FormulaC31H34N2O3S
  • Average mass514.678 Da
  • Monoisotopic mass514.229004 Da
  • ChemSpider ID416258

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-1,3-bis(phenylmethyl)-, phenylmethyl ester, (3aS,4S,6aR)- [ACD/Index Name]
5-[(3aS,4S,6aR)-1,3-Dibenzyl-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate [ACD/IUPAC Name]
Benzyl-5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoat [German] [ACD/IUPAC Name]
179532-60-6 [RN]
5-((3aR,6S,6aS)-1,3-Dibenzyl-2-oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid benzyl ester
Benzyl 5-((3aS,4S,6aR)-1,3-dibenzyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
benzyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
benzyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate

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

AIDS081730 [DBID]
AIDS-081730 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 680.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.5±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 149.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 97083.29
ACD/KOC (pH 5.5): 129233.99
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 97083.29
ACD/KOC (pH 7.4): 129233.99
Polar Surface Area: 75 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 425.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement