ChemSpider 2D Image | Methyl {3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}acetate | C22H22O8

Methyl {3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}acetate

  • Molecular FormulaC22H22O8
  • Average mass414.405 Da
  • Monoisotopic mass414.131470 Da
  • ChemSpider ID25057517

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{3-[(1R,3S)-1,3-Dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracényl}acétate de méthyle [French] [ACD/IUPAC Name]
2-Anthraceneacetic acid, 3-[(1R,3S)-1,3-dihydroxypentyl]-9,10-dihydro-4,5-dihydroxy-9,10-dioxo-, methyl ester [ACD/Index Name]
Methyl {3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}acetate [ACD/IUPAC Name]
Methyl-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl}acetat [German] [ACD/IUPAC Name]
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxoanthracen-2-yl}acetate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 227.9±25.0 °C
Index of Refraction: 1.651
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 116.74
ACD/KOC (pH 5.5): 951.55
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 10.98
Polar Surface Area: 141 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 287.2±3.0 cm3

Click to predict properties on the Chemicalize site


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