ChemSpider 2D Image | (2S,3R)-trans-caftaric acid | C13H12O9

(2S,3R)-trans-caftaric acid

  • Molecular FormulaC13H12O9
  • Average mass312.229 Da
  • Monoisotopic mass312.048126 Da
  • ChemSpider ID30785778

  • 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,3R)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2S,3R)-2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-hydroxysuccinic acid [ACD/IUPAC Name]
(2S,3R)-trans-caftaric acid
Acide (2S,3R)-2-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-3-hydroxysuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxy-, (2S,3R)- [ACD/Index Name]
(2S,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
(2S,3R)-trans-caffeoyl tartaric acid
trans-caftaric acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 236.3±25.0 °C
Index of Refraction: 1.694
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -4.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 97.6±3.0 dyne/cm
Molar Volume: 184.3±3.0 cm3

Click to predict properties on the Chemicalize site


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