ChemSpider 2D Image | (1beta,2beta,3beta,8alpha,10alpha,14beta)-2,5,10-Triacetoxytaxa-4(20),11-dien-14-yl (2R,3S)-3-hydroxy-2-methylbutanoate | C31H46O9

(1β,2β,3β,8α,10α,14β)-2,5,10-Triacetoxytaxa-4(20),11-dien-14-yl (2R,3S)-3-hydroxy-2-methylbutanoate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID116806

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1β,2β,3β,8α,10α,14β)-2,5,10-Triacetoxytaxa-4(20),11-dien-14-yl (2R,3S)-3-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
(1β,2β,3β,8α,10α,14β)-2,5,10-Triacetoxytaxa-4(20),11-dien-14-yl-(2R,3S)-3-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
(2R,3S)-3-Hydroxy-2-méthylbutanoate de (1β,2β,3β,8α,10α,14β)-2,5,10-triacétoxytaxa-4(20),11-dién-14-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-2-methyl-, (4aR,5R,6R,7S,11R,12aR)-3,5,11-tris(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester, (2R,3S)- [ACD/Index Name]
[(1R,2R,3R,8R,10R,14S)-2,5,10-Triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
139713-81-8 [RN]
Butanoic acid, 3-hydroxy-2-methyl-, 3,5,11-tris(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester, (3S-(3α,4aα,5α,6β,7β(2S*,3R*),11β,12aβ))-
Yunnanxane

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 185.0±25.0 °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: 1
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2547.35
ACD/KOC (pH 5.5): 9542.75
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2547.35
ACD/KOC (pH 7.4): 9542.75
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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