ChemSpider 2D Image | (2S,3S)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-2-methylbutanoic acid | C14H16O8

(2S,3S)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-2-methylbutanoic acid

  • Molecular FormulaC14H16O8
  • Average mass312.272 Da
  • Monoisotopic mass312.084503 Da
  • ChemSpider ID22912792

  • 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)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-2-methylbutanoic acid [ACD/IUPAC Name]
(2S,3S)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-2-methylbutansäure [German] [ACD/IUPAC Name]
Acide (2S,3S)-2-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-3,4-dihydroxy-2-méthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-2-methyl-, (2S,3S)- [ACD/Index 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: 682.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 257.8±25.0 °C
Index of Refraction: 1.664
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -3.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 81.9±3.0 dyne/cm
Molar Volume: 203.3±3.0 cm3

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