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Search term: QQPFHBFQFCFWRM-ZBBBDWFHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S,3S)-4-{(1E)-3-[(1R)-1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid | C29H26O12

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

  • Molecular FormulaC29H26O12
  • Average mass566.510 Da
  • Monoisotopic mass566.142456 Da
  • ChemSpider ID24658741

  • 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)-4-{(1E)-3-[(1R)-1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S)-4-{(1E)-3-[(1R)-1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2S,3S)- [ACD/Index Name]
Acide (2S,3S)-4-{(1E)-3-[(1R)-1-carboxy-2-(4-hydroxy-3-méthoxyphényl)éthoxy]-3-oxo-1-propén-1-yl}-7-hydroxy-2-(4-hydroxy-3-méthoxyphényl)-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: 1.5±0.1 g/cm3
Boiling Point: 811.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.6±3.0 kJ/mol
Flash Point: 268.0±27.8 °C
Index of Refraction: 1.676
Molar Refractivity: 142.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 379.0±3.0 cm3

Click to predict properties on the Chemicalize site


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