ChemSpider 2D Image | Methyl (2aS,4aS,7aR,7bS)-2a-hydroxy-2,2a,4a,7,7a,7b-hexahydro-1-oxa-7-azacyclopenta[cd]indene-5-carboxylate | C11H13NO4

Methyl (2aS,4aS,7aR,7bS)-2a-hydroxy-2,2a,4a,7,7a,7b-hexahydro-1-oxa-7-azacyclopenta[cd]indene-5-carboxylate

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID28424532

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2aS,4aS,7aR,7bS)-2a-Hydroxy-2,2a,4a,7,7a,7b-hexahydro-1-oxa-7-azacyclopenta[cd]indène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1-Oxa-7-azacyclopent[cd]indene-5-carboxylic acid, 2,2a,4a,7,7a,7b-hexahydro-2a-hydroxy-, methyl ester, (2aS,4aS,7aR,7bS)- [ACD/Index Name]
Methyl (2aS,4aS,7aR,7bS)-2a-hydroxy-2,2a,4a,7,7a,7b-hexahydro-1-oxa-7-azacyclopenta[cd]indene-5-carboxylate [ACD/IUPAC Name]
Methyl-(2aS,4aS,7aR,7bS)-2a-hydroxy-2,2a,4a,7,7a,7b-hexahydro-1-oxa-7-azacyclopenta[cd]inden-5-carboxylat [German] [ACD/IUPAC Name]
[139682-36-3] [RN]
139682-36-3 [RN]
Gardenine
MFCD20260803

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 408.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±6.0 kJ/mol
    Flash Point: 200.8±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.47
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.71
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.83
    Polar Surface Area: 68 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 158.2±3.0 cm3

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