ChemSpider 2D Image | (2S)-5,7-Dihydroxy-2-{3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl}-2,3-dihydro-4H-chromen-4-one | C26H30O6

(2S)-5,7-Dihydroxy-2-{3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl}-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID24716962

  • 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

(2S)-5,7-Dihydroxy-2-{3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl}-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-{3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl}-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-{3-[(1E)-3-hydroxy-3-méthyl-1-butén-1-yl]-4-méthoxy-5-(3-méthyl-2-butén-1-yl)phényl}-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-[3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-, (2S)- [ACD/Index Name]
5,7-Dihydroxy-4'-methoxy-3'-prenyl-5'-[(3-methyl-2-butenyl)phenyl]flavanone
Burttinone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515837/

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: 222.7±25.0 °C
Index of Refraction: 1.620
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7618.28
ACD/KOC (pH 5.5): 20793.95
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3043.13
ACD/KOC (pH 7.4): 8306.16
Polar Surface Area: 96 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 356.1±3.0 cm3

Click to predict properties on the Chemicalize site


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