ChemSpider 2D Image | (2S,3S)-7-{(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid | C27H22O12

(2S,3S)-7-{(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

  • Molecular FormulaC27H22O12
  • Average mass538.456 Da
  • Monoisotopic mass538.111145 Da
  • ChemSpider ID24660678

  • 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)-7-{(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S)-7-{(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid [ACD/IUPAC Name]
1,4-Benzodioxin-2-carboxylic acid, 7-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-, (2S,3S)- [ACD/Index Name]
Acide (2S,3S)-7-{(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphényl)éthoxy]-3-oxo-1-propén-1-yl}-3-(3,4-dihydroxyphényl)-2,3-dihydro-1,4-benzodioxine-2-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 893.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.1±3.0 kJ/mol
Flash Point: 302.0±27.8 °C
Index of Refraction: 1.714
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 86.6±3.0 dyne/cm
Molar Volume: 338.2±3.0 cm3

Click to predict properties on the Chemicalize site


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