ChemSpider 2D Image | (2R,3S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2-hydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]butanoic acid | C20H18O12

(2R,3S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2-hydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]butanoic acid

  • Molecular FormulaC20H18O12
  • Average mass450.350 Da
  • Monoisotopic mass450.079834 Da
  • ChemSpider ID28668565

  • 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

(2R,3S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2-hydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]butanoic acid [ACD/IUPAC Name]
(2R,3S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2-hydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]butansäure [German] [ACD/IUPAC Name]
Acide (2R,3S)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-2-hydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]butanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-3-carboxy-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxypropyl ester [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 889.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 313.3±27.8 °C
Index of Refraction: 1.726
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.19
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 98.9±3.0 dyne/cm
Molar Volume: 267.2±3.0 cm3

Click to predict properties on the Chemicalize site


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