ChemSpider 2D Image | 4-[(2R,6S)-7-Acetoxy-2-hydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoic acid | C17H24O6

4-[(2R,6S)-7-Acetoxy-2-hydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoic acid

  • Molecular FormulaC17H24O6
  • Average mass324.369 Da
  • Monoisotopic mass324.157288 Da
  • ChemSpider ID78440877

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(2R,6S)-7-Acetoxy-2-hydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoesäure [German] [ACD/IUPAC Name]
4-[(2R,6S)-7-Acetoxy-2-hydroxy-6-methyl-2-heptanyl]-3-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 4-[(2R,6S)-7-acétoxy-2-hydroxy-6-méthyl-2-heptanyl]-3-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1R,5S)-6-(acetyloxy)-1-hydroxy-1,5-dimethylhexyl]-3-hydroxy- [ACD/Index Name]
(-)-12-acetoxysydonic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 172.4±16.4 °C
Index of Refraction: 1.545
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 26.18
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 267.5±3.0 cm3

Click to predict properties on the Chemicalize site


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