ChemSpider 2D Image | (1aR,3R,3'S,3aR,5R,7bS)-3'-Formyl-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxiran]-2-yl acetate | C17H20O6

(1aR,3R,3'S,3aR,5R,7bS)-3'-Formyl-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxiran]-2-yl acetate

  • Molecular FormulaC17H20O6
  • Average mass320.337 Da
  • Monoisotopic mass320.125977 Da
  • ChemSpider ID58837326

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1aR,3R,3'S,3aR,5R,7bS)-3'-Formyl-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxiran]-2-yl acetate [ACD/IUPAC Name]
Spiro[naphth[1,2-b]oxirene-5(3H),2'-oxirane]-3'-carboxaldehyde, 2-(acetyloxy)-1a,2,3a,4,6,7b-hexahydro-3,3',3a-trimethyl-6-oxo-, (1aR,3R,3'S,3aR,5R,7bS)- [ACD/Index Name]
Penicillium roqueforti toxin
PR-Toxin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 208.8±28.8 °C
Index of Refraction: 1.564
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.78
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 63.78
Polar Surface Area: 86 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 239.8±5.0 cm3

Click to predict properties on the Chemicalize site


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