ChemSpider 2D Image | (2S,3S)-2-(1,3-Benzodioxol-5-yl)-4-{(1E)-3-[(1R)-1-carboxy-2-(3,4-dimethoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid | C31H28O12

(2S,3S)-2-(1,3-Benzodioxol-5-yl)-4-{(1E)-3-[(1R)-1-carboxy-2-(3,4-dimethoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

  • Molecular FormulaC31H28O12
  • Average mass592.547 Da
  • Monoisotopic mass592.158081 Da
  • ChemSpider ID26583255

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S)-2-(1,3-Benzodioxol-5-yl)-4-{(1E)-3-[(1R)-1-carboxy-2-(3,4-dimethoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-7-methoxy-2,3-dihydro-1-benzofuran-3-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S)-2-(1,3-Benzodioxol-5-yl)-4-{(1E)-3-[(1R)-1-carboxy-2-(3,4-dimethoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-(1,3-benzodioxol-5-yl)-4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dimethoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2,3-dihydro-7-methoxy-, (2S,3S)- [ACD/Index Name]
Acide (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-{(1E)-3-[(1R)-1-carboxy-2-(3,4-diméthoxyphényl)éthoxy]-3-oxo-1-propén-1-yl}-7-méthoxy-2,3-dihydro-1-benzofurane-3-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 773.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.1±3.0 kJ/mol
Flash Point: 251.6±26.4 °C
Index of Refraction: 1.634
Molar Refractivity: 149.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.33
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 418.9±3.0 cm3

Click to predict properties on the Chemicalize site


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