ChemSpider 2D Image | (-)-sophorol | C16H12O6

(-)-sophorol

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID24995662

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-sophorol
(3R)-7-Hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(3R)-7-Hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(3R)-7-Hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-, (3R)- [ACD/Index Name]
(3R)-7-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one
(3R)-Sophorol
133067-72-8 [RN]
  • Miscellaneous

    • Compound Source:

      (-)-maackiain biosynthesis PlantCyc CPD-3630
      Cicer arietinum PlantCyc CPD-3630
      Glycine max PlantCyc CPD-3630
      Linum usitatissimum PlantCyc CPD-3630
      Lotus japonicus PlantCyc CPD-3630
      Medicago truncatula PlantCyc CPD-3630
      Phaseolus vulgaris PlantCyc CPD-3630
      Trifolium pratense PlantCyc CPD-3630

    • Bio Activity:

      (3R)-sophorol + NADP+ <- 2'-hydroxypseudobaptigenin + NADPH + H+ PlantCyc CPD-3630
      (3R)-sophorol + NADPH + H+ -> (3R,4R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-4,7-diol + NADP+ PlantCyc CPD-3630
      (3R,4R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-4,7-diol + NADP+ <- (3R)-sophorol + NADPH + H+ PlantCyc CPD-3630
      2'-hydroxypseudobaptigenin + NADPH + H+ -> (3R)-sophorol + NADP+ PlantCyc CPD-3630

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

Density: 1.5±0.1 g/cm3
Boiling Point: 518.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 198.4±23.6 °C
Index of Refraction: 1.685
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.12
ACD/KOC (pH 5.5): 596.63
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 34.40
ACD/KOC (pH 7.4): 386.33
Polar Surface Area: 85 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 196.0±3.0 cm3

Click to predict properties on the Chemicalize site


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