ChemSpider 2D Image | pleosporalone C | C27H28O8

pleosporalone C

  • Molecular FormulaC27H28O8
  • Average mass480.506 Da
  • Monoisotopic mass480.178406 Da
  • ChemSpider ID71120853

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,4E)-3-Acétoxy-2,4-diméthyl-4-hexénoate de (7S)-3-(2-hydroxy-6-méthylphényl)-7-méthyl-6,8-dioxo-7,8-dihydro-6H-isochromén-7-yle [French] [ACD/IUPAC Name]
(7S)-3-(2-Hydroxy-6-methylphenyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2S,3R,4E)-3-acetoxy-2,4-dimethyl-4-hexenoate [ACD/IUPAC Name]
(7S)-3-(2-Hydroxy-6-methylphenyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl-(2S,3R,4E)-3-acetoxy-2,4-dimethyl-4-hexenoat [German] [ACD/IUPAC Name]
4-Hexenoic acid, 3-(acetyloxy)-2,4-dimethyl-, (7S)-7,8-dihydro-3-(2-hydroxy-6-methylphenyl)-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl ester, (2S,3R,4E)- [ACD/Index Name]
pleosporalone C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4459581/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 198.3±25.0 °C
Index of Refraction: 1.593
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.65
ACD/KOC (pH 5.5): 1720.66
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.24
ACD/KOC (pH 7.4): 1717.61
Polar Surface Area: 116 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 371.2±5.0 cm3

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