ChemSpider 2D Image | (2R,3R,6a'R,7'R,11a'R)-7'-Hydroxy-6,7-dimethoxy-2'-methyl-3,11a'-bis(methylsulfanyl)-6a',7',11',11a'-tetrahydro-3H-spiro[1-benzofuran-2,3'-pyrazino[1,2-b][1,2]benzoxazine]-1',4'(2'H)-dione | C23H26N2O7S2

(2R,3R,6a'R,7'R,11a'R)-7'-Hydroxy-6,7-dimethoxy-2'-methyl-3,11a'-bis(methylsulfanyl)-6a',7',11',11a'-tetrahydro-3H-spiro[1-benzofuran-2,3'-pyrazino[1,2-b][1,2]benzoxazine]-1',4'(2'H)-dione

  • Molecular FormulaC23H26N2O7S2
  • Average mass506.592 Da
  • Monoisotopic mass506.118134 Da
  • ChemSpider ID35517061

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R,6a'R,7'R,11a'R)-7'-Hydroxy-6,7-dimethoxy-2'-methyl-3,11a'-bis(methylsulfanyl)-6a',7',11',11a'-tetrahydro-3H-spiro[1-benzofuran-2,3'-pyrazino[1,2-b][1,2]benzoxazine]-1',4'(2'H)-dione [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),3'(4'H)-pyrazino[1,2-b][1,2]benzoxazine]-1',4'(2'H)-dione, 6'a,7',11',11'a-tetrahydro-7'-hydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylthio)-, (2R,3R,6a'R,7'R,11a'R)- [ACD/Index Name]
Peniciadametizine A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 711.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 383.9±35.7 °C
Index of Refraction: 1.696
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.27
ACD/KOC (pH 5.5): 244.91
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.27
ACD/KOC (pH 7.4): 244.91
Polar Surface Area: 148 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 336.0±5.0 cm3

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