ChemSpider 2D Image | (5S,6R)-5,6-Dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)-2-cyclohexen-1-one | C21H22O6

(5S,6R)-5,6-Dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)-2-cyclohexen-1-one

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID23310960

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(5S,6R)-5,6-Dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(5S,6R)-5,6-Dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
(5S,6R)-5,6-Dihydroxy-3-méthoxy-2,5-bis(4-méthoxyphényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(5S,6R)-5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one
2-Cyclohexen-1-one, 5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)-, (5S,6R)- [ACD/Index Name]
gliocladinin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL400085/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 207.1±23.6 °C
Index of Refraction: 1.620
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.83
ACD/KOC (pH 5.5): 635.31
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.83
ACD/KOC (pH 7.4): 635.24
Polar Surface Area: 85 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 281.6±5.0 cm3

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