ChemSpider 2D Image | (2S)-6-(gamma,gamma-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone | C27H30O6

(2S)-6-(γ,γ-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone

  • Molecular FormulaC27H30O6
  • Average mass450.523 Da
  • Monoisotopic mass450.204254 Da
  • ChemSpider ID23326514

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(3,4-Dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
(2S)-2-(3,4-Dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
(2S)-2-(3,4-Diméthoxyphényl)-5-hydroxy-8,8-diméthyl-6-(3-méthyl-2-butén-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
(2S)-6-(γ,γ-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-, (2S)- [ACD/Index Name]
(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one
(2S)-6-(γ,γ-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6\",6\"-dimethylpyran[2\",3\":7,8]flavanone
CHEMBL455606
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455606/
  • Miscellaneous

    • Chemical Class:

      An extended flavonoid that consists of (2<stereo>S</stereo>)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4' , a prenyl group at position 6 and a <ital>ge m</ital>-dimethylpyran ring fused across positions 7 and 8. Isolated from <ital>Lonchocarpus utilis</ital> and <ital>Lonchocarpus urucu</ital>, it acts as a NADH:ubiquinone reductase inhibitor. ChEBI CHEBI:65680
      An extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4' , a prenyl group at position 6 and a ge; m-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65680
      An extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fu sed across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. ChEBI CHEBI:65680

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

Density: 1.2±0.1 g/cm3
Boiling Point: 635.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 212.4±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 80634.31
ACD/KOC (pH 5.5): 113061.61
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 65919.67
ACD/KOC (pH 7.4): 92429.44
Polar Surface Area: 74 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 379.8±3.0 cm3

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