ChemSpider 2D Image | (2S)-5,7-Dihydroxy-6-methoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one | C21H22O5

(2S)-5,7-Dihydroxy-6-methoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID24704885

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-5,7-Dihydroxy-6-methoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-6-methoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-6-méthoxy-8-(3-méthyl-2-butén-1-yl)-2-phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-, (2S)- [ACD/Index Name]
253786-74-2 [RN]
5,7-Dihydroxy-6-methoxy-8-prenylflavanone
Agrandol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL491588/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 208.6±23.6 °C
Index of Refraction: 1.608
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2908.63
ACD/KOC (pH 5.5): 10465.07
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1663.60
ACD/KOC (pH 7.4): 5985.52
Polar Surface Area: 76 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 284.6±3.0 cm3

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