ChemSpider 2D Image | 5-Hydroxy-4-{(2R,6S)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone | C25H36O5

5-Hydroxy-4-{(2R,6S)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID24709595

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2(5H)-Furanone, 4-[(2R,6S)-3,6-dihydro-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-2H-pyran-2-yl]-5-hydroxy- [ACD/Index Name]
5-Hydroxy-4-{(2R,6S)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanon [German] [ACD/IUPAC Name]
5-Hydroxy-4-{(2R,6S)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone [ACD/IUPAC Name]
5-Hydroxy-4-{(2R,6S)-6-hydroxy-5-[(3E)-4-méthyl-6-(2,6,6-triméthyl-1-cyclohexén-1-yl)-3-hexén-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL497528/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 203.3±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1738.96
ACD/KOC (pH 5.5): 7260.88
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1731.35
ACD/KOC (pH 7.4): 7229.11
Polar Surface Area: 76 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 367.6±3.0 cm3

Click to predict properties on the Chemicalize site


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