ChemSpider 2D Image | (2S,3S)-3-(3,4-Dihydroxyphenyl)-6-[(1E)-3-{[(Z)-2-(3,4-dihydroxyphenyl)vinyl]oxy}-3-oxo-1-propen-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid | C26H20O10

(2S,3S)-3-(3,4-Dihydroxyphenyl)-6-[(1E)-3-{[(Z)-2-(3,4-dihydroxyphenyl)vinyl]oxy}-3-oxo-1-propen-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

  • Molecular FormulaC26H20O10
  • Average mass492.431 Da
  • Monoisotopic mass492.105652 Da
  • ChemSpider ID76786196

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-3-(3,4-Dihydroxyphenyl)-6-[(1E)-3-{[(Z)-2-(3,4-dihydroxyphenyl)vinyl]oxy}-3-oxo-1-propen-1-yl]-2,3-dihydro-1,4-benzodioxin-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S)-3-(3,4-Dihydroxyphenyl)-6-[(1E)-3-{[(Z)-2-(3,4-dihydroxyphenyl)vinyl]oxy}-3-oxo-1-propen-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid [ACD/IUPAC Name]
1,4-Benzodioxin-2-carboxylic acid, 3-(3,4-dihydroxyphenyl)-6-[(1E)-3-[[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]oxy]-3-oxo-1-propen-1-yl]-2,3-dihydro-, (2S,3S)- [ACD/Index Name]
Acide (2S,3S)-3-(3,4-dihydroxyphényl)-6-[(1E)-3-{[(Z)-2-(3,4-dihydroxyphényl)vinyl]oxy}-3-oxo-1-propén-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 805.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 276.5±27.8 °C
Index of Refraction: 1.739
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.14
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 318.3±3.0 cm3

Click to predict properties on the Chemicalize site


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