ChemSpider 2D Image | (1S,2S,3S,3aR,6aR)-1-Iodo-3-(methoxymethyl)-5-oxooctahydro-2-pentalenyl acetate | C12H17IO4

(1S,2S,3S,3aR,6aR)-1-Iodo-3-(methoxymethyl)-5-oxooctahydro-2-pentalenyl acetate

  • Molecular FormulaC12H17IO4
  • Average mass352.165 Da
  • Monoisotopic mass352.017151 Da
  • ChemSpider ID74167372

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,3S,3aR,6aR)-1-Iod-3-(methoxymethyl)-5-oxooctahydro-2-pentalenyl-acetat [German] [ACD/IUPAC Name]
(1S,2S,3S,3aR,6aR)-1-Iodo-3-(methoxymethyl)-5-oxooctahydro-2-pentalenyl acetate [ACD/IUPAC Name]
2(1H)-Pentalenone, 5-(acetyloxy)hexahydro-4-iodo-6-(methoxymethyl)-, (3aR,4S,5S,6S,6aR)- [ACD/Index Name]
Acétate de (1S,2S,3S,3aR,6aR)-1-iodo-3-(méthoxyméthyl)-5-oxooctahydro-2-pentalényle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 383.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.6±27.9 °C
Index of Refraction: 1.553
Molar Refractivity: 70.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.26
ACD/KOC (pH 5.5): 221.42
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.26
ACD/KOC (pH 7.4): 221.42
Polar Surface Area: 53 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 219.0±5.0 cm3

Click to predict properties on the Chemicalize site


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