ChemSpider 2D Image | (3Z,6aS,7R,10R,10aS,11aR)-7,10,10a-Trihydroxy-3-(2-hydroxy-3,4-dimethoxybenzylidene)-2-methyl-11a-(methylsulfanyl)-2,3,6a,7,10,10a,11,11a-octahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione | C22H26N2O9S

(3Z,6aS,7R,10R,10aS,11aR)-7,10,10a-Trihydroxy-3-(2-hydroxy-3,4-dimethoxybenzylidene)-2-methyl-11a-(methylsulfanyl)-2,3,6a,7,10,10a,11,11a-octahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione

  • Molecular FormulaC22H26N2O9S
  • Average mass494.515 Da
  • Monoisotopic mass494.135895 Da
  • ChemSpider ID35517062

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3Z,6aS,7R,10R,10aS,11aR)-7,10,10a-Trihydroxy-3-(2-hydroxy-3,4-dimethoxybenzyliden)-2-methyl-11a-(methylsulfanyl)-2,3,6a,7,10,10a,11,11a-octahydropyrazino[1,2-b][1,2]benzoxazin-1,4-dion [German] [ACD/IUPAC Name]
(3Z,6aS,7R,10R,10aS,11aR)-7,10,10a-Trihydroxy-3-(2-hydroxy-3,4-dimethoxybenzylidene)-2-methyl-11a-(methylsulfanyl)-2,3,6a,7,10,10a,11,11a-octahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione [ACD/IUPAC Name]
(3Z,6aS,7R,10R,10aS,11aR)-7,10,10a-Trihydroxy-3-(2-hydroxy-3,4-diméthoxybenzylidène)-2-méthyl-11a-(méthylsulfanyl)-2,3,6a,7,10,10a,11,11a-octahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1,2-b][1,2]benzoxazine-1,4-dione, 2,3,6a,7,10,10a,11,11a-octahydro-7,10,10a-trihydroxy-3-[(2-hydroxy-3,4-dimethoxyphenyl)methylene]-2-methyl-11a-(methylthio)-, (3Z,6aS,7R,10R,10aS,11aR)- [ACD/Index Name]
Peniciadametizine B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 753.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 409.4±35.7 °C
Index of Refraction: 1.712
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 77.77
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 66.02
Polar Surface Area: 175 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 88.6±5.0 dyne/cm
Molar Volume: 310.7±5.0 cm3

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