ChemSpider 2D Image | (12aS)-2-(1,3-Benzodioxol-5-ylmethyl)-6-(2,5-dimethoxyphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C30H27N3O6

(12aS)-2-(1,3-Benzodioxol-5-ylmethyl)-6-(2,5-dimethoxyphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC30H27N3O6
  • Average mass525.552 Da
  • Monoisotopic mass525.190002 Da
  • ChemSpider ID17464736

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12aS)-2-(1,3-Benzodioxol-5-ylmethyl)-6-(2,5-dimethoxyphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12aS)-2-(1,3-Benzodioxol-5-ylmethyl)-6-(2,5-dimethoxyphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12aS)-2-(1,3-Benzodioxol-5-ylméthyl)-6-(2,5-diméthoxyphényl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 2-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxyphenyl)-2,3,6,7,12,12a-hexahydro-, (12aS)- [ACD/Index Name]
(12aS)-2-(benzo[d][1,3]dioxol-5-ylmethyl)-6-(2,5-dimethoxyphenyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
956974-15-5 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 797.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 116.0±3.0 kJ/mol
    Flash Point: 436.1±32.9 °C
    Index of Refraction: 1.729
    Molar Refractivity: 142.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.21
    ACD/KOC (pH 5.5): 1648.91
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.21
    ACD/KOC (pH 7.4): 1648.91
    Polar Surface Area: 93 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 77.3±5.0 dyne/cm
    Molar Volume: 357.9±5.0 cm3

    Click to predict properties on the Chemicalize site


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