ChemSpider 2D Image | (1R,3R,4R,5R)-1-Hydroxy-7-oxo-6-oxabicyclo[3.2.1]octane-3,4-diyl (2E,2'E)bis[3-(3,4-dihydroxyphenyl)acrylate] | C25H22O11

(1R,3R,4R,5R)-1-Hydroxy-7-oxo-6-oxabicyclo[3.2.1]octane-3,4-diyl (2E,2'E)bis[3-(3,4-dihydroxyphenyl)acrylate]

  • Molecular FormulaC25H22O11
  • Average mass498.436 Da
  • Monoisotopic mass498.116211 Da
  • ChemSpider ID30776762

  • 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-Hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3,4-diyl-(2E,2'E)bis[3-(3,4-dihydroxyphenyl)acrylat] [German] [ACD/IUPAC Name]
(1R,3R,4R,5R)-1-Hydroxy-7-oxo-6-oxabicyclo[3.2.1]octane-3,4-diyl (2E,2'E)bis[3-(3,4-dihydroxyphenyl)acrylate] [ACD/IUPAC Name]
(2E,2'E)Bis[3-(3,4-dihydroxyphényl)acrylate] de (1R,3R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octane-3,4-diyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (1R,3R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octane-3,4-diyl ester, (2E,2'E)- [ACD/Index Name]
(1R,3R,4R,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
3,4-Dicaffeoyl-1,5-quinide
3,4-Dicaffeoyl-1,5-quinolactone
3,4-Dicaffeoylquinic acid lactone
3,4-Dicaffeoylquinic-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: 704.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 239.7±26.4 °C
Index of Refraction: 1.716
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 53.19
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.22
Polar Surface Area: 180 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 95.7±5.0 dyne/cm
Molar Volume: 306.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement