ChemSpider 2D Image | (2alpha,5alpha,9alpha,10beta,14beta)-2,5,10-Triacetoxy-9-hydroxytaxa-4(20),11-dien-14-yl 2-methylbutanoate | C31H46O9

(2α,5α,9α,10β,14β)-2,5,10-Triacetoxy-9-hydroxytaxa-4(20),11-dien-14-yl 2-methylbutanoate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID4476891

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2α,5α,9α,10β,14β)-2,5,10-Triacetoxy-9-hydroxytaxa-4(20),11-dien-14-yl 2-methylbutanoate [ACD/IUPAC Name]
(2α,5α,9α,10β,14β)-2,5,10-Triacetoxy-9-hydroxytaxa-4(20),11-dien-14-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (2α,5α,9α,10β,14β)-2,5,10-triacétoxy-9-hydroxytaxa-4(20),11-dién-14-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (3S,4aR,5S,6S,7S,11R,12R,12aR)-3,5,11-tris(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-12-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester [ACD/Index Name]
9α-Hydroxy-14β-(2-methylbutyryl)-oxy-2α,5α,10β-tri acetoxytaxa-4(20),11-diene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.4±6.0 kJ/mol
Flash Point: 177.3±23.6 °C
Index of Refraction: 1.524
Molar Refractivity: 147.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3418.20
ACD/KOC (pH 5.5): 11778.40
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3418.20
ACD/KOC (pH 7.4): 11778.39
Polar Surface Area: 125 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 481.3±5.0 cm3

Click to predict properties on the Chemicalize site


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