ChemSpider 2D Image | 6-Butyryl-8-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-2H-chromen-2-one | C26H34O6

6-Butyryl-8-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-2H-chromen-2-one

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID23333245

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 8-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(1-oxobutyl)- [ACD/Index Name]
6-Butyryl-8-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Butyryl-8-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-2H-chromen-2-one [ACD/IUPAC Name]
6-Butyryl-8-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-butanoyl-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-2H-chromen-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453870/
kayeassamin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 219.8±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 76024.37
ACD/KOC (pH 5.5): 76739.30
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 339.21
ACD/KOC (pH 7.4): 342.40
Polar Surface Area: 104 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 377.8±3.0 cm3

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