ChemSpider 2D Image | aspergillusone B | C16H16O8

aspergillusone B

  • Molecular FormulaC16H16O8
  • Average mass336.293 Da
  • Monoisotopic mass336.084503 Da
  • ChemSpider ID27022372

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-1,2,8-Trihydroxy-6-(hydroxyméthyl)-9-oxo-2,3,4,9-tétrahydro-1H-xanthène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1313712-09-2 [RN]
1H-Xanthene-1-carboxylic acid, 2,3,4,9-tetrahydro-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-, methyl ester, (1R,2R)- [ACD/Index Name]
aspergillusone B
Methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-carboxylat [German] [ACD/IUPAC Name]
rel-methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate
  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is methyl (1<stereo>R</stereo>)-2,3,4,9-tetrahydro-1<element>H</element>-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxy methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus <ital>Aspergillus sydowii</ital>. ChEBI CHEBI:68222
      A member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxy; methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68222
      A member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an ox o group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. ChEBI CHEBI:68222

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

Density: 1.6±0.1 g/cm3
Boiling Point: 602.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 225.4±25.0 °C
Index of Refraction: 1.688
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.06
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.68
Polar Surface Area: 134 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 90.9±5.0 dyne/cm
Molar Volume: 205.2±5.0 cm3

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