ChemSpider 2D Image | (2beta,5beta,8alpha,9beta,10alpha,11beta,12alpha)-2-Acetoxy-9,10-dihydroxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl (2E)-3-phenylacrylate | C31H38O7

(2β,5β,8α,9β,10α,11β,12α)-2-Acetoxy-9,10-dihydroxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl (2E)-3-phenylacrylate

  • Molecular FormulaC31H38O7
  • Average mass522.629 Da
  • Monoisotopic mass522.261780 Da
  • ChemSpider ID8801216

  • 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-Phénylacrylate de (2β,5β,8α,9β,10α,11β,12α)-2-acétoxy-9,10-dihydroxy-13-oxo-3,11-cyclotax-4(20)-én-5-yle [French] [ACD/IUPAC Name]
(2β,5β,8α,9β,10α,11β,12α)-2-Acetoxy-9,10-dihydroxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2β,5β,8α,9β,10α,11β,12α)-2-Acetoxy-9,10-dihydroxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (2S,4aR,5R,6R,6aS,7S,10R,11R,11aR)-11-(acetyloxy)decahydro-5,6-dihydroxy-4a,7,12,12-tetramethyl-1-methylene-8-oxo-7H-6a,10-methano-1H-benz[c]azulen-2-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 202.3±25.0 °C
Index of Refraction: 1.597
Molar Refractivity: 140.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.94
ACD/KOC (pH 5.5): 1929.04
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.94
ACD/KOC (pH 7.4): 1929.03
Polar Surface Area: 110 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 412.8±5.0 cm3

Click to predict properties on the Chemicalize site


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