ChemSpider 2D Image | (3alpha,4beta,8alpha,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl hexanoate | C25H36O9

(3α,4β,8α,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl hexanoate

  • Molecular FormulaC25H36O9
  • Average mass480.548 Da
  • Monoisotopic mass480.235931 Da
  • ChemSpider ID24700522

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,4β,8α,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl hexanoate [ACD/IUPAC Name]
(3α,4β,8α,12R)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de (3α,4β,8α,12R)-4,15-diacétoxy-3-hydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
Hexanoic acid, (3α,4β,8α)-4,15-bis(acetyloxy)-12,13-epoxy-3-hydroxytrichothec-9-en-8-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL482606/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 180.3±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.16
ACD/KOC (pH 5.5): 845.10
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.16
ACD/KOC (pH 7.4): 845.10
Polar Surface Area: 121 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 378.8±5.0 cm3

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