ChemSpider 2D Image | (1aR,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-yl (3-chloro-4-hydroxyphenyl)acetate | C23H25ClO5

(1aR,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-yl (3-chloro-4-hydroxyphenyl)acetate

  • Molecular FormulaC23H25ClO5
  • Average mass416.895 Da
  • Monoisotopic mass416.139038 Da
  • ChemSpider ID58859369

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1aR,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-yl (3-chloro-4-hydroxyphenyl)acetate [ACD/IUPAC Name]
(1aR,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-yl-(3-chlor-4-hydroxyphenyl)acetat [German] [ACD/IUPAC Name]
(3-Chloro-4-hydroxyphényl)acétate de (1aR,6R,7R,7aR,7bR)-1a-isopropényl-7,7a-diméthyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphto[1,2-b]oxirén-6-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-chloro-4-hydroxy-, (1aR,6R,7R,7aR,7bR)-1a,2,4,5,6,7,7a,7b-octahydro-7,7a-dimethyl-1a-(1-methylethenyl)-2-oxonaphth[1,2-b]oxiren-6-yl ester [ACD/Index Name]
Penicilleremophilane A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 650.78
ACD/KOC (pH 5.5): 3591.65
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 588.52
ACD/KOC (pH 7.4): 3248.02
Polar Surface Area: 76 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 316.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement