ChemSpider 2D Image | (2S)-7-Hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one | C21H22O5

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

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID23284839

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-7-Hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-7-Hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-7-Hydroxy-2-[4-hydroxy-3-méthoxy-5-(3-méthyl-2-butén-1-yl)phényl]-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
(2S)-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-, (2S)- [ACD/Index Name]
5-deoxyabyssinin II
CHEMBL229670

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 203.3±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: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 832.19
ACD/KOC (pH 5.5): 4276.38
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 547.96
ACD/KOC (pH 7.4): 2815.83
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

Click to predict properties on the Chemicalize site


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