Found 47 results

Search term: MF = 'C_{31}H_{28}N_{2}O_{6}S_{2}'
ChemSpider 2D Image | (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-4-methoxyphenyl)-2,8-bis(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone | C31H28N2O6S2

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-4-methoxyphenyl)-2,8-bis(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

  • Molecular FormulaC31H28N2O6S2
  • Average mass588.694 Da
  • Monoisotopic mass588.138855 Da
  • ChemSpider ID5070062

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-4-methoxyphenyl)-2,8-bis(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-1,3,7,9(2H,8H)-tetron [German] [ACD/IUPAC Name]
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-4-methoxyphenyl)-2,8-bis(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone [ACD/IUPAC Name]
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-4-méthoxyphényl)-2,8-bis(2-thiénylméthyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tétrone [French] [ACD/IUPAC Name]
Isoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone, 3a,4,6,6a,9a,10,10a,10b-octahydro-6-(2-hydroxy-4-methoxyphenyl)-2,8-bis(2-thienylmethyl)-, (3aS,6R,6aS,9aR,10aS,10bR)- [ACD/Index Name]
DAP1_000957
DAP2_001258

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

Density: 1.5±0.1 g/cm3
Boiling Point: 836.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.8±3.0 kJ/mol
Flash Point: 459.9±34.3 °C
Index of Refraction: 1.721
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 595.21
ACD/KOC (pH 5.5): 3370.51
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 589.67
ACD/KOC (pH 7.4): 3339.14
Polar Surface Area: 161 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 389.6±5.0 cm3

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