ChemSpider 2D Image | (2R,3S)-8,11-Dihydroxy-9-[(2S,3S)-3-hydroxy-2-butanyl]-2,3,4,10-tetramethyl-2,3-dihydro-5H-pyrano[4,3,2-kl]xanthen-5-one | C23H26O6

(2R,3S)-8,11-Dihydroxy-9-[(2S,3S)-3-hydroxy-2-butanyl]-2,3,4,10-tetramethyl-2,3-dihydro-5H-pyrano[4,3,2-kl]xanthen-5-one

  • Molecular FormulaC23H26O6
  • Average mass398.449 Da
  • Monoisotopic mass398.172943 Da
  • ChemSpider ID23340845

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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(2R,3S)-8,11-Dihydroxy-9-[(2S,3S)-3-hydroxy-2-butanyl]-2,3,4,10-tetramethyl-2,3-dihydro-5H-pyrano[4,3,2-kl]xanthen-5-on [German] [ACD/IUPAC Name]
(2R,3S)-8,11-Dihydroxy-9-[(2S,3S)-3-hydroxy-2-butanyl]-2,3,4,10-tetramethyl-2,3-dihydro-5H-pyrano[4,3,2-kl]xanthen-5-one [ACD/IUPAC Name]
(2R,3S)-8,11-Dihydroxy-9-[(2S,3S)-3-hydroxy-2-butanyl]-2,3,4,10-tétraméthyl-2,3-dihydro-5H-pyrano[4,3,2-kl]xanthén-5-one [French] [ACD/IUPAC Name]
5H-Pyrano[4,3,2-kl]xanthen-5-one, 2,3-dihydro-8,11-dihydroxy-9-[(1S,2S)-2-hydroxy-1-methylpropyl]-2,3,4,10-tetramethyl-, (2R,3S)- [ACD/Index Name]
(14S,15R)-3,6-dihydroxy-5-[(2S,3S)-3-hydroxybutan-2-yl]-4,12,14,15-tetramethyl-8,16-dioxatetracyclo[7.7.1.0(2,7).0(13,17)]heptadeca-1(17),2,4,6,9,12-hexaen-11-one
(2R,3S)-8,11-dihydroxy-9-[(2S,3S)-3-hydroxybutan-2-yl]-2,3,4,10-tetramethyl-2,3-dihydro-5H-pyrano[4,3,2-kl]xanthen-5-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458391/
pennicitrinone C
  • Miscellaneous

    • Chemical Class:

      A pyranoxanthene that is 3,5-dihydro-2H-pyrano[4,3,2-kl]xanthene substituted by methyl groups at positions 2R, 3S, 4, and 10, by an oxo group at position 5, by hydroxy groups at positions 8 and 10, an d by a (2S,3S)-3-hydroxybutan-2-yl group at position 9. It is a natural product isolated from the fungus Penicillium citrinum B-57. ChEBI CHEBI:191933

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

Density: 1.4±0.1 g/cm3
Boiling Point: 610.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 212.3±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 242.46
ACD/KOC (pH 5.5): 1772.28
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 242.04
ACD/KOC (pH 7.4): 1769.15
Polar Surface Area: 96 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 292.1±5.0 cm3

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