ChemSpider 2D Image | (2alpha,10beta,13alpha)-10,13-Diacetoxy-1,4,20-trihydroxy-7,9-dioxotaxa-5,11-dien-2-yl benzoate | C31H36O11

(2α,10β,13α)-10,13-Diacetoxy-1,4,20-trihydroxy-7,9-dioxotaxa-5,11-dien-2-yl benzoate

  • Molecular FormulaC31H36O11
  • Average mass584.611 Da
  • Monoisotopic mass584.225769 Da
  • ChemSpider ID8092015

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2α,10β,13α)-10,13-Diacetoxy-1,4,20-trihydroxy-7,9-dioxotaxa-5,11-dien-2-yl benzoate [ACD/IUPAC Name]
(2α,10β,13α)-10,13-Diacetoxy-1,4,20-trihydroxy-7,9-dioxotaxa-5,11-dien-2-yl-benzoat [German] [ACD/IUPAC Name]
6,10-Methanobenzocyclodecene-1,12(4H,5H)-dione, 8,11-bis(acetyloxy)-5-(benzoyloxy)-4a,6,7,8,11,12a-hexahydro-4,6-dihydroxy-4-(hydroxymethyl)-9,12a,13,13-tetramethyl-, (4S,4aR,5S,6S,8S,11R,12aS)- [ACD/Index Name]
Benzoate de (2α,10β,13α)-10,13-diacétoxy-1,4,20-trihydroxy-7,9-dioxotaxa-5,11-dién-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: 723.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 230.0±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.95
ACD/KOC (pH 5.5): 1593.29
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.94
ACD/KOC (pH 7.4): 1593.22
Polar Surface Area: 174 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 424.9±5.0 cm3

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