ChemSpider 2D Image | (2alpha,10beta,13alpha)-10,13-Diacetoxy-1,4,9,20-tetrahydroxy-7-oxotaxa-5,11-dien-2-yl benzoate | C31H38O11

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

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID7984261

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2α,10β,13α)-10,13-Diacetoxy-1,4,9,20-tetrahydroxy-7-oxotaxa-5,11-dien-2-yl benzoate [ACD/IUPAC Name]
(2α,10β,13α)-10,13-Diacetoxy-1,4,9,20-tetrahydroxy-7-oxotaxa-5,11-dien-2-yl-benzoat [German] [ACD/IUPAC Name]
6,10-Methanobenzocyclodecen-1(4H)-one, 8,11-bis(acetyloxy)-5-(benzoyloxy)-4a,5,6,7,8,11,12,12a-octahydro-4,6,12-trihydroxy-4-(hydroxymethyl)-9,12a,13,13-tetramethyl-, (4S,4aR,5S,6S,8S,11R,12aR)- [ACD/Index Name]
Benzoate de (2α,10β,13α)-10,13-diacétoxy-1,4,9,20-tétrahydroxy-7-oxotaxa-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: 718.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 227.4±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.29
ACD/KOC (pH 5.5): 846.00
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.29
ACD/KOC (pH 7.4): 845.97
Polar Surface Area: 177 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 425.9±5.0 cm3

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