ChemSpider 2D Image | (2alpha,5alpha,7beta,9alpha,10beta)-7,9,10-Triacetoxy-5-hydroxytaxa-4(20),11-dien-2-yl 2-methylbutanoate | C31H46O9

(2α,5α,7β,9α,10β)-7,9,10-Triacetoxy-5-hydroxytaxa-4(20),11-dien-2-yl 2-methylbutanoate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID4476890

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 178.3±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: 5.52
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5524.85
ACD/KOC (pH 5.5): 16609.06
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5524.85
ACD/KOC (pH 7.4): 16609.06
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


Advertisement