ChemSpider 2D Image | 1-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranuronic acid | C15H16O10

1-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranuronic acid

  • Molecular FormulaC15H16O10
  • Average mass356.281 Da
  • Monoisotopic mass356.074341 Da
  • ChemSpider ID30777609

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Caffeoyl C1-glucuronide

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

  • Miscellaneous

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

Density: 1.7±0.1 g/cm3
Boiling Point: 701.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 261.2±26.4 °C
Index of Refraction: 1.697
Molar Refractivity: 79.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 108.1±5.0 dyne/cm
Molar Volume: 205.2±5.0 cm3

Click to predict properties on the Chemicalize site


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