ChemSpider 2D Image | paecilocin A | C16H22O3

paecilocin A

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID26647028

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-7-Hydroxy-3-octyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S)-7-Hydroxy-3-octyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3S)-7-Hydroxy-3-octyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 7-hydroxy-3-octyl-, (3S)- [ACD/Index Name]
paecilocin A
(S)-7-hydroxy-3-octylphthalide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 412.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 169.8±21.5 °C
Index of Refraction: 1.531
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25589.12
ACD/KOC (pH 5.5): 49758.36
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25504.41
ACD/KOC (pH 7.4): 49593.64
Polar Surface Area: 47 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 241.1±3.0 cm3

Click to predict properties on the Chemicalize site


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