ChemSpider 2D Image | (1R,2R,4S,6R,7R,8R,9R,12R,13R)-4,12-Diacetoxy-13-hydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadec-9-yl butyrate | C28H44O8

(1R,2R,4S,6R,7R,8R,9R,12R,13R)-4,12-Diacetoxy-13-hydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate

  • Molecular FormulaC28H44O8
  • Average mass508.644 Da
  • Monoisotopic mass508.303619 Da
  • ChemSpider ID30771363

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2R,4S,6R,7R,8R,9R,12R,13R)-4,12-Diacetoxy-13-hydroxy-6-isopropyl-9,13-dimethyl-3-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
(1R,2R,4S,6R,7R,8R,9R,12R,13R)-4,12-Diacetoxy-13-hydroxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (2S,4R,4aR,5R,6R,9R,10R,12R,12aR)-2,9-bis(acetyloxy)tetradecahydro-10-hydroxy-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1R,2R,4S,6R,7R,8R,9R,12R,13R)-4,12-diacétoxy-13-hydroxy-6-isopropyl-9,13-diméthyl-3-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 171.7±23.6 °C
Index of Refraction: 1.516
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2150.71
ACD/KOC (pH 5.5): 8453.93
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2150.71
ACD/KOC (pH 7.4): 8453.93
Polar Surface Area: 108 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 443.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement