Found 1 result

Search term: 76782800 (Found by CSID)
ChemSpider 2D Image | (3R,5aS,6S,11aR)-3-Benzyl-6-hydroxy-3,11a-bis(methylsulfanyl)-2,3,5a,6,11,11a-hexahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazine-1,4-dione | C20H22N2O4S2

(3R,5aS,6S,11aR)-3-Benzyl-6-hydroxy-3,11a-bis(methylsulfanyl)-2,3,5a,6,11,11a-hexahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazine-1,4-dione

  • Molecular FormulaC20H22N2O4S2
  • Average mass418.530 Da
  • Monoisotopic mass418.102112 Da
  • ChemSpider ID76782800

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5aS,6S,11aR)-3-Benzyl-6-hydroxy-3,11a-bis(methylsulfanyl)-2,3,5a,6,11,11a-hexahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
(3R,5aS,6S,11aR)-3-Benzyl-6-hydroxy-3,11a-bis(methylsulfanyl)-2,3,5a,6,11,11a-hexahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
(3R,5aS,6S,11aR)-3-Benzyl-6-hydroxy-3,11a-bis(méthylsulfanyl)-2,3,5a,6,11,11a-hexahydrooxépino[3',4':4,5]pyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
Oxepino[3',4':4,5]pyrrolo[1,2-a]pyrazine-1,4-dione, 2,3,5a,6,11,11a-hexahydro-6-hydroxy-3,11a-bis(methylthio)-3-(phenylmethyl)-, (3R,5aS,6S,11aR)- [ACD/Index Name]
Emestrin H

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

Density: 1.4±0.1 g/cm3
Boiling Point: 756.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.4±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 137.38
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.80
ACD/KOC (pH 7.4): 137.16
Polar Surface Area: 129 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 290.4±5.0 cm3

Click to predict properties on the Chemicalize site


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