ChemSpider 2D Image | chermesinone A | C17H22O4

chermesinone A

  • Molecular FormulaC17H22O4
  • Average mass290.354 Da
  • Monoisotopic mass290.151794 Da
  • ChemSpider ID26629971

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(7R,8S)-7,8-Dihydro-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-6H-2-benzopyran-6-one
(7R,8S)-7-Hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-7,8-dihydro-6H-isochromen-6-on [German] [ACD/IUPAC Name]
(7R,8S)-7-Hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-7,8-dihydro-6H-isochromen-6-one [ACD/IUPAC Name]
(7R,8S)-7-Hydroxy-3,7-diméthyl-8-[(3S)-3-méthyl-2-oxopentyl]-7,8-dihydro-6H-isochromén-6-one [French] [ACD/IUPAC Name]
1300040-79-2 [RN]
6H-2-Benzopyran-6-one, 7,8-dihydro-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-, (7R,8S)- [ACD/Index Name]
chermesinone A
  • Miscellaneous

    • Chemical Class:

      An azaphilone that is 7,8-dihydro-6<element>H</element>-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus <ital>Penicillium chermesinum</ital>. ChEBI CHEBI:67396
      An azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. ChEBI CHEBI:67396
      An azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It; has been isolate d from the culture of the mangrove endophytic fungus Penicillium chermesinum. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67396

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.5±6.0 kJ/mol
Flash Point: 173.2±22.2 °C
Index of Refraction: 1.547
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.76
ACD/KOC (pH 5.5): 121.94
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 121.93
Polar Surface Area: 64 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 249.8±5.0 cm3

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