ChemSpider 2D Image | (7R)-3,5',7'-Trihydroxy-4-methoxy-4'H-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,3'-chromen]-4'-one | C17H14O6

(7R)-3,5',7'-Trihydroxy-4-methoxy-4'H-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,3'-chromen]-4'-one

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID57641823
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(7R)-3,5',7'-Trihydroxy-4-methoxy-4'H-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,3'-chromen]-4'-one [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-3(4H),7'-bicyclo[4.2.0]octa[1,3,5]trien]-4-one, 3',5,7-trihydroxy-4'-methoxy-, (3R)- [ACD/Index Name]
(R)-3',5,7-trihydroxy-4'-methoxyspiro[2H-1-benzopyran-3 (4H),7'-bicyclo[4.2.0]-octa[1,3,5]-trien]-4-one
130995-32-3 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 631.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 240.0±25.0 °C
Index of Refraction: 1.746
Molar Refractivity: 78.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.33
ACD/KOC (pH 5.5): 956.68
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 21.40
ACD/KOC (pH 7.4): 196.23
Polar Surface Area: 96 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 92.4±5.0 dyne/cm
Molar Volume: 193.9±5.0 cm3

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