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Search term: RLGFSACCIOSKQS-UNIGVISCSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1R,3R,4S,5R)-3-{[3-(3,4-Dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid | C16H20O9

(1R,3R,4S,5R)-3-{[3-(3,4-Dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid

  • Molecular FormulaC16H20O9
  • Average mass356.325 Da
  • Monoisotopic mass356.110718 Da
  • ChemSpider ID61711205

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3R,4S,5R)-3-{[3-(3,4-Dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4S,5R)-3-{[3-(3,4-Dihydroxyphenyl)propanoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,3R,4S,5R)-3-{[3-(3,4-dihydroxyphényl)propanoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4-dihydroxy-, (1R,2S,3R,5R)-5-carboxy-2,3,5-trihydroxycyclohexyl ester [ACD/Index Name]
(1r,3r,4s,5r)-3-[3-[3,4-Bis(Oxidanyl)phenyl]propanoyloxy]-1,4,5-Tris(Oxidanyl)cyclohexane-1-Carboxylic Acid
7LH

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

Density: 1.6±0.1 g/cm3
Boiling Point: 625.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 229.3±25.0 °C
Index of Refraction: 1.665
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 97.0±5.0 dyne/cm
Molar Volume: 221.2±5.0 cm3

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