ChemSpider 2D Image | 27-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-oxoolean-12-en-28-oic acid | C39H52O7

27-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-oxoolean-12-en-28-oic acid

  • Molecular FormulaC39H52O7
  • Average mass632.826 Da
  • Monoisotopic mass632.371277 Da
  • ChemSpider ID4952770

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

27-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
27-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide 27-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-3-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 27-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-oxo- [ACD/Index Name]
142877-49-4 [RN]
27((3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3-oxoolean-12-en-28-oic acid
Myriceron caffeoyl ester
Olean-12-en-28-oic acid, 27((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3-oxo-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 751.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 227.4±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 175.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 7.18
ACD/BCF (pH 5.5): 94018.27
ACD/KOC (pH 5.5): 63880.59
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 1455.30
ACD/KOC (pH 7.4): 988.80
Polar Surface Area: 121 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 509.7±5.0 cm3

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