ChemSpider 2D Image | 5-Hydroxy-2,2,6,6-tetramethyl-4-{3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]butyl}-4-cyclohexene-1,3-dione | C31H38O7

5-Hydroxy-2,2,6,6-tetramethyl-4-{3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]butyl}-4-cyclohexene-1,3-dione

  • Molecular FormulaC31H38O7
  • Average mass522.629 Da
  • Monoisotopic mass522.261780 Da
  • ChemSpider ID24707774

More details:

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

4-Cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(1-oxo-3-phenylpropyl)phenyl]butyl]- [ACD/Index Name]
5-Hydroxy-2,2,6,6-tetramethyl-4-{3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]butyl}-4-cyclohexen-1,3-dion [German] [ACD/IUPAC Name]
5-Hydroxy-2,2,6,6-tetramethyl-4-{3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]butyl}-4-cyclohexene-1,3-dione [ACD/IUPAC Name]
5-Hydroxy-2,2,6,6-tétraméthyl-4-{3-méthyl-1-[2,4,6-trihydroxy-3-méthyl-5-(3-phénylpropanoyl)phényl]butyl}-4-cyclohexène-1,3-dione [French] [ACD/IUPAC Name]
CORYMBONE B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL496930/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 388.9±28.0 °C
Index of Refraction: 1.593
Molar Refractivity: 145.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.13
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 4518.19
ACD/KOC (pH 5.5): 7241.17
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 30.74
ACD/KOC (pH 7.4): 49.26
Polar Surface Area: 132 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 428.3±3.0 cm3

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