ChemSpider 2D Image | (4aR,10aS)-4a-Acetyl-7-isopropyl-1,1-dimethyl-2,3,4,4a,10,10a-hexahydro-9(1H)-phenanthrenone (non-preferred name) | C21H28O2

(4aR,10aS)-4a-Acetyl-7-isopropyl-1,1-dimethyl-2,3,4,4a,10,10a-hexahydro-9(1H)-phenanthrenone (non-preferred name)

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID78441136

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,10aS)-4a-Acetyl-7-isopropyl-1,1-dimethyl-2,3,4,4a,10,10a-hexahydro-9(1H)-phenanthrenon (non-preferred name) [German] [ACD/IUPAC Name]
(4aR,10aS)-4a-Acetyl-7-isopropyl-1,1-dimethyl-2,3,4,4a,10,10a-hexahydro-9(1H)-phenanthrenone (non-preferred name) [ACD/IUPAC Name]
(4aR,10aS)-4a-Acétyl-7-isopropyl-1,1-diméthyl-2,3,4,4a,10,10a-hexahydro-9(1H)-phénanthrénone (non-preferred name) [French] [ACD/IUPAC Name]
9(1H)-Phenanthrenone, 4a-acetyl-2,3,4,4a,10,10a-hexahydro-1,1-dimethyl-7-(1-methylethyl)-, (4aR,10aS)- [ACD/Index Name]
Inonotusic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 439.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 164.1±25.7 °C
Index of Refraction: 1.529
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9415.34
ACD/KOC (pH 5.5): 24325.49
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9415.34
ACD/KOC (pH 7.4): 24325.49
Polar Surface Area: 34 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 299.2±3.0 cm3

Click to predict properties on the Chemicalize site


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