ChemSpider 2D Image | (3R)-8-Hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydro-1H-isochromen-1-one | C14H18O4

(3R)-8-Hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydro-1H-isochromen-1-one

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID29416663

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-8-Hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
(3R)-8-Hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3R)-8-Hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-[(4S)-4-hydroxypentyl]-, (3R)- [ACD/Index Name]
aspergillumarin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 182.4±22.2 °C
Index of Refraction: 1.558
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.38
ACD/KOC (pH 5.5): 995.93
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.01
ACD/KOC (pH 7.4): 992.49
Polar Surface Area: 67 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 207.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement