ChemSpider 2D Image | (2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,13-dihydroxy-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl benzoate | C31H36O10

(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,13-dihydroxy-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl benzoate

  • Molecular FormulaC31H36O10
  • Average mass568.612 Da
  • Monoisotopic mass568.230835 Da
  • ChemSpider ID9355683

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,13-dihydroxy-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,13-dihydroxy-9-oxo-5,20-epoxy-7,19-cyclotax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
2,6-Methano-8H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-8-one, 7,12a-bis(acetyloxy)-1-(benzoyloxy)-1,2,3,4,7,9,9a,10,10a,12,12a,12b-dodecahydro-2,4-dihydroxy-5,13,13-trimethyl-, (1S,2S,4S,7R,8aR,9 aS,10aR,12aS)- [ACD/Index Name]
Benzoate de (2α,3ξ,5β,7β,10β,13α)-4,10-diacétoxy-1,13-dihydroxy-9-oxo-5,20-époxy-7,19-cyclotax-11-én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 222.8±25.0 °C
Index of Refraction: 1.615
Molar Refractivity: 142.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.03
ACD/KOC (pH 5.5): 1140.85
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.03
ACD/KOC (pH 7.4): 1140.84
Polar Surface Area: 146 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 407.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement