ChemSpider 2D Image | (1R,2R,4S,5R)-1,4,5-Trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid | C15H18O7

(1R,2R,4S,5R)-1,4,5-Trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid

  • Molecular FormulaC15H18O7
  • Average mass310.299 Da
  • Monoisotopic mass310.105255 Da
  • ChemSpider ID25058280
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,4S,5R)-1,4,5-Trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,2R,4S,5R)-1,4,5-Trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,2R,4S,5R)-1,4,5-trihydroxy-2-(4-méthoxybenzyl)-3-oxocyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxo-, (1R,2R,4S,5R)- [ACD/Index Name]
XNW

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 216.0±23.6 °C
Index of Refraction: 1.639
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 81.6±3.0 dyne/cm
Molar Volume: 206.9±3.0 cm3

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