ChemSpider 2D Image | (10aS)-7-Isopropyl-1,4a-dimethyl-5,8-dioxo-3,4,4a,5,8,9,10,10a-octahydro-2-phenanthrenecarboxylic acid | C20H24O4

(10aS)-7-Isopropyl-1,4a-dimethyl-5,8-dioxo-3,4,4a,5,8,9,10,10a-octahydro-2-phenanthrenecarboxylic acid

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID58816034

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(10aS)-7-Isopropyl-1,4a-dimethyl-5,8-dioxo-3,4,4a,5,8,9,10,10a-octahydro-2-phenanthrencarbonsäure [German] [ACD/IUPAC Name]
(10aS)-7-Isopropyl-1,4a-dimethyl-5,8-dioxo-3,4,4a,5,8,9,10,10a-octahydro-2-phenanthrenecarboxylic acid [ACD/IUPAC Name]
2-Phenanthrenecarboxylic acid, 3,4,4a,5,8,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-5,8-dioxo-, (10aS)- [ACD/Index Name]
Acide (10aS)-7-isopropyl-1,4a-diméthyl-5,8-dioxo-3,4,4a,5,8,9,10,10a-octahydro-2-phénanthrènecarboxylique [French] [ACD/IUPAC Name]
(4AS,10AS)-1,4A-DIMETHYL-5,8-DIOXO-7-(PROPAN-2-YL)-3,4,4A,5,8,9,10,10A-OCTAHYDROPHENANTHRENE-2-CARBOXYLIC ACID
(4AS,10AS)-7-ISOPROPYL-1,4A-DIMETHYL-5,8-DIOXO-4,9,10,10A-TETRAHYDRO-3H-PHENANTHRENE-2-CARBOXYLIC ACID
142950-86-5 [RN]
Triptoquinone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.8±6.0 kJ/mol
Flash Point: 264.0±25.2 °C
Index of Refraction: 1.572
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 110.35
ACD/KOC (pH 5.5): 462.21
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 7.47
Polar Surface Area: 71 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 270.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement