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Search term: NBTJLUQKBYDWKJ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4aS,11aS)-8-(1-Hydroxy-2-propanyl)-1,1-dimethyl-1,2,3,4,5,10,11,11a-octahydro-4aH-dibenzo[a,d][7]annulene-4a,6,7-triol | C20H30O4

(4aS,11aS)-8-(1-Hydroxy-2-propanyl)-1,1-dimethyl-1,2,3,4,5,10,11,11a-octahydro-4aH-dibenzo[a,d][7]annulene-4a,6,7-triol

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID24631514

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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(4aS,11aS)-8-(1-Hydroxy-2-propanyl)-1,1-dimethyl-1,2,3,4,5,10,11,11a-octahydro-4aH-dibenzo[a,d][7]annulen-4a,6,7-triol [German] [ACD/IUPAC Name]
(4aS,11aS)-8-(1-Hydroxy-2-propanyl)-1,1-dimethyl-1,2,3,4,5,10,11,11a-octahydro-4aH-dibenzo[a,d][7]annulene-4a,6,7-triol [ACD/IUPAC Name]
(4aS,11aS)-8-(1-Hydroxy-2-propanyl)-1,1-diméthyl-1,2,3,4,5,10,11,11a-octahydro-4aH-dibenzo[a,d][7]annulène-4a,6,7-triol [French] [ACD/IUPAC Name]
4aH-Dibenzo[a,d]cycloheptene-4a,6,7-triol, 1,2,3,4,5,10,11,11a-octahydro-8-(2-hydroxy-1-methylethyl)-1,1-dimethyl-, (4aS,11aS)- [ACD/Index Name]
icetexane-1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 238.5±24.7 °C
Index of Refraction: 1.588
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.23
ACD/KOC (pH 5.5): 1166.87
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.70
ACD/KOC (pH 7.4): 1162.30
Polar Surface Area: 81 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 280.6±3.0 cm3

Click to predict properties on the Chemicalize site


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