ChemSpider 2D Image | (3S)-5,7-Dihydroxy-4H,6'H-spiro[chromene-3,5'-cyclobuta[f][1,3]benzodioxol]-4-one | C17H12O6

(3S)-5,7-Dihydroxy-4H,6'H-spiro[chromene-3,5'-cyclobuta[f][1,3]benzodioxol]-4-one

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID82964954

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-5,7-Dihydroxy-4H,6'H-spiro[chromene-3,5'-cyclobuta[f][1,3]benzodioxol]-4-one [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-3(4H),5'(6'H)-cyclobuta[f][1,3]benzodioxol]-4-one, 5,7-dihydroxy-, (3S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 607.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 233.3±25.0 °C
Index of Refraction: 1.776
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 396.04
ACD/KOC (pH 5.5): 2488.14
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 87.00
ACD/KOC (pH 7.4): 546.56
Polar Surface Area: 85 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 95.7±5.0 dyne/cm
Molar Volume: 183.8±5.0 cm3

Click to predict properties on the Chemicalize site


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