ChemSpider 2D Image | (3beta)-3,28-Dihydroxyolean-12-en-23-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate | C39H56O6

(3β)-3,28-Dihydroxyolean-12-en-23-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate

  • Molecular FormulaC39H56O6
  • Average mass620.858 Da
  • Monoisotopic mass620.407715 Da
  • ChemSpider ID8779287

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de (3β)-3,28-dihydroxyoléan-12-én-23-yle [French] [ACD/IUPAC Name]
(3β)-3,28-Dihydroxyolean-12-en-23-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(3β)-3,28-Dihydroxyolean-12-en-23-yl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (3β)-3,28-dihydroxyolean-12-en-23-yl ester, (2E)- [ACD/Index Name]
(3β)-3,28-dihydroxyolean-12-en-23-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
3β,23,28-trihydroxy-δ12-oleanene 23-caffeate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL501024/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 720.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 215.5±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 176.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.38
ACD/LogD (pH 5.5): 8.83
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1522954.13
ACD/LogD (pH 7.4): 8.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1495549.75
Polar Surface Area: 107 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 514.0±5.0 cm3

Click to predict properties on the Chemicalize site


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