ChemSpider 2D Image | (1R,3R,4R,5R)-1,4-Dihydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate | C16H16O8

(1R,3R,4R,5R)-1,4-Dihydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate

  • Molecular FormulaC16H16O8
  • Average mass336.293 Da
  • Monoisotopic mass336.084503 Da
  • ChemSpider ID30776761

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3R,4R,5R)-1,4-Dihydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(1R,3R,4R,5R)-1,4-Dihydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphényl)acrylate de (1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-3-yl ester, (2E)- [ACD/Index Name]
(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
3-Caffeoyl-1,5-quinide
3-Caffeoyl-1,5-quinolactone
3-Caffeoylquinic acid lactone
3-Caffeoylquinic-1,5-lactone

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 218.2±23.6 °C
Index of Refraction: 1.684
Molar Refractivity: 78.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.47
Polar Surface Area: 134 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 90.4±5.0 dyne/cm
Molar Volume: 207.1±5.0 cm3

Click to predict properties on the Chemicalize site


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