ChemSpider 2D Image | tephrocandidin B | C21H22O6

tephrocandidin B

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID30785536
  • 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)-7-Hydroxy-8-[(1Z)-3-hydroxy-3-methyl-1-buten-1-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-7-Hydroxy-8-[(1Z)-3-hydroxy-3-methyl-1-buten-1-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-7-Hydroxy-8-[(1Z)-3-hydroxy-3-méthyl-1-butén-1-yl]-2-(4-hydroxyphényl)-5-méthoxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-8-[(1Z)-3-hydroxy-3-methyl-1-buten-1-yl]-2-(4-hydroxyphenyl)-5-methoxy-, (2S)- [ACD/Index Name]
tephrocandidin B
(2S)-7-hydroxy-8-[(1Z)-3-hydroxy-3-methylbut-1-en-1-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4H-chromen-4-one
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67344
  • Miscellaneous
    • Chemical Class:

      A monomethoxyflavanone that is (2<stereo>S</stereo>)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4<apostrophe/> and a 3-hydroxy-3-methylbut-1-en-1-yl grou p at position 8. It has been isolated from the aerial parts of <ital>Tephrosia candida</ital>. ChEBI CHEBI:67344
      A monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4' and a 3-hydroxy-3-methylbut-1-en-1-yl grou; p at position 8. It has bee n isolated from the aerial parts of Tephrosia candida. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67344

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 228.4±25.0 °C
Index of Refraction: 1.645
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.80
ACD/KOC (pH 5.5): 2046.50
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 116.73
ACD/KOC (pH 7.4): 799.50
Polar Surface Area: 96 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 280.4±3.0 cm3

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