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Search term: QYJMQXLGGXRMNR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (2E)-3-[8-({[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy}carbonyl)-3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl]acrylic acid | C30H22O13

(2E)-3-[8-({[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy}carbonyl)-3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl]acrylic acid

  • Molecular FormulaC30H22O13
  • Average mass590.488 Da
  • Monoisotopic mass590.106018 Da
  • ChemSpider ID10161286
  • 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

(2E)-3-[8-({[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy}carbonyl)-3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[8-({[(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy}carbonyl)-3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulen-1-yl]acrylsäure [German] [ACD/IUPAC Name]
6H-Benzocycloheptene-8-carboxylic acid, 1-[(E)-2-carboxyethenyl]-3,4,5-trihydroxy-6-oxo-, 8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl] ester [ACD/Index Name]
Acide (2E)-3-[8-({[(2R,3R)-2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3,4-dihydro-2H-chromén-3-yl]oxy}carbonyl)-3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulén-1-yl]acrylique [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 846.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 280.2±27.8 °C
Index of Refraction: 1.830
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -2.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 126.7±5.0 dyne/cm
Molar Volume: 324.6±5.0 cm3

Click to predict properties on the Chemicalize site






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