ChemSpider 2D Image | Dactylifric acid | C16H16O8

Dactylifric acid

  • Molecular FormulaC16H16O8
  • Average mass336.293 Da
  • Monoisotopic mass336.084503 Da
  • ChemSpider ID29420736

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxy-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-4,5-dihydroxy-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxy-, (3R,4R,5R)- [ACD/Index Name]
3-O-Caffeoylshikimic acid
Acide (3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-4,5-dihydroxy-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
Dactylifric acid [Wiki]
(3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid
1178525-55-7 [RN]
180981-12-8 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 632.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 235.6±25.0 °C
Index of Refraction: 1.689
Molar Refractivity: 80.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 93.2±5.0 dyne/cm
Molar Volume: 210.0±5.0 cm3

Click to predict properties on the Chemicalize site


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