ChemSpider 2D Image | (2alpha,5alpha,7beta,9alpha,10beta,13alpha)-2,10,13-Triacetoxy-1,5,7-trihydroxytaxa-4(20),11-dien-9-yl benzoate | C33H42O11

(2α,5α,7β,9α,10β,13α)-2,10,13-Triacetoxy-1,5,7-trihydroxytaxa-4(20),11-dien-9-yl benzoate

  • Molecular FormulaC33H42O11
  • Average mass614.680 Da
  • Monoisotopic mass614.272705 Da
  • ChemSpider ID4479066

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2α,5α,7β,9α,10β,13α)-2,10,13-Triacetoxy-1,5,7-trihydroxytaxa-4(20),11-dien-9-yl benzoate [ACD/IUPAC Name]
(2α,5α,7β,9α,10β,13α)-2,10,13-Triacetoxy-1,5,7-trihydroxytaxa-4(20),11-dien-9-yl-benzoat [German] [ACD/IUPAC Name]
6,10-Methanobenzocyclodecene-1,3,5,6,8,11,12(2H)-heptol, 1,3,4,4a,5,7,8,11,12,12a-decahydro-9,12a,13,13-tetramethyl-4-methylene-, 5,8,11-triacetate 12-benzoate, (1S,3S,4aR,5S,6S,8S,11R,12R,12aS)- [ACD/Index Name]
Benzoate de (2α,5α,7β,9α,10β,13α)-2,10,13-triacétoxy-1,5,7-trihydroxytaxa-4(20),11-dién-9-yle [French] [ACD/IUPAC Name]
2α-Acetoxylbrevifoliol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 209.7±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 156.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 491.12
ACD/KOC (pH 5.5): 2937.33
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 491.11
ACD/KOC (pH 7.4): 2937.31
Polar Surface Area: 166 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 469.4±5.0 cm3

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