ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-6-{[(4R,6S)-4,6-Dimethyloctanoyl]oxy}-4,7-dihydroxy-1-(4-oxo-5-phenylpentyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C30H40O13

(1S,3S,4S,5R,6R,7R)-6-{[(4R,6S)-4,6-Dimethyloctanoyl]oxy}-4,7-dihydroxy-1-(4-oxo-5-phenylpentyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

  • Molecular FormulaC30H40O13
  • Average mass608.631 Da
  • Monoisotopic mass608.246887 Da
  • ChemSpider ID23173831

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,4S,5R,6R,7R)-6-{[(4R,6S)-4,6-Dimethyloctanoyl]oxy}-4,7-dihydroxy-1-(4-oxo-5-phenylpentyl)-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6-{[(4R,6S)-4,6-Dimethyloctanoyl]oxy}-4,7-dihydroxy-1-(4-oxo-5-phenylpentyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-6-{[(4R,6S)-4,6-diméthyloctanoyl]oxy}-4,7-dihydroxy-1-(4-oxo-5-phénylpentyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-5-phenyl-pentyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL313233/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 785.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 249.6±26.4 °C
Index of Refraction: 1.591
Molar Refractivity: 147.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 8.32
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 435.8±5.0 cm3

Click to predict properties on the Chemicalize site


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