ChemSpider 2D Image | 2-Chloro-4-formyl-5-hydroxy-6-{(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-3-methylphenolate | C23H30ClO5

2-Chloro-4-formyl-5-hydroxy-6-{(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-3-methylphenolate

  • Molecular FormulaC23H30ClO5
  • Average mass421.935 Da
  • Monoisotopic mass421.178711 Da
  • ChemSpider ID128919991

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Chlor-4-formyl-5-hydroxy-6-{(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-3-methylphenolat [German] [ACD/IUPAC Name]
2-Chloro-4-formyl-5-hydroxy-6-{(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-3-methylphenolate [ACD/IUPAC Name]
2-Chloro-4-formyl-5-hydroxy-6-{(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-diméthyltétrahydro-2-furanyl]-3-méthyl-2,6-octadién-1-yl}-3-méthylphénolate [French] [ACD/IUPAC Name]
Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3-methyl-7-[(2S,4S)-tetrahydro-4-hydroxy-5,5-dimethyl-2-furanyl]-2,6-octadien-1-yl]-, ion(1-) [ACD/Index Name]
Ascofuranol
ascofuranol(1-)
  • Miscellaneous

    • Chemical Class:

      A phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. ChEBI CHEBI:146159

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

Density:
Boiling Point: 588.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 310.0±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12000.91
ACD/KOC (pH 5.5): 27756.71
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 984.79
ACD/KOC (pH 7.4): 2277.70
Polar Surface Area: 90 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement