ChemSpider 2D Image | Aspergillusol A | C22H24N2O10

Aspergillusol A

  • Molecular FormulaC22H24N2O10
  • Average mass476.433 Da
  • Monoisotopic mass476.143097 Da
  • ChemSpider ID24667436
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2R,3S)-2,3-Dihydroxy-4-{[(2Z)-2-(hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl (2Z)-2-(hydroxyimino)-3-(4-hydroxyphenyl)propanoate [ACD/IUPAC Name]
(2R,3S)-2,3-Dihydroxy-4-{[(2Z)-2-(hydroxyimino)-3-(4-hydroxyphenyl)propanoyl]oxy}butyl-(2Z)-2-(hydroxyimino)-3-(4-hydroxyphenyl)propanoat [German] [ACD/IUPAC Name]
(2Z)-2-(Hydroxyimino)-3-(4-hydroxyphényl)propanoate de (2R,3S)-2,3-dihydroxy-4-{[(2Z)-2-(hydroxyimino)-3-(4-hydroxyphényl)propanoyl]oxy}butyle [French] [ACD/IUPAC Name]
Aspergillusol A [Wiki]
Benzenepropanoic acid, 4-hydroxy-α-(hydroxyimino)-, (2R,3S)-2,3-dihydroxy-4-[[(2Z)-2-(hydroxyimino)-3-(4-hydroxyphenyl)-1-oxopropyl]oxy]butyl ester, (αZ)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 804.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 440.2±37.1 °C
Index of Refraction: 1.611
Molar Refractivity: 114.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 246.60
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.55
ACD/KOC (pH 7.4): 216.62
Polar Surface Area: 199 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 330.0±7.0 cm3

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