ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(Allyloxy)-5-methyl-3-methylene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C26H32O12

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(Allyloxy)-5-methyl-3-methylene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

  • Molecular FormulaC26H32O12
  • Average mass536.525 Da
  • Monoisotopic mass536.189392 Da
  • ChemSpider ID8500352

  • 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)-1-[(4S,5R)-4-(Allyloxy)-5-methyl-3-methylen-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(Allyloxy)-5-methyl-3-methylene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(4S,5R)-5-methyl-3-methylidene-6-phenyl-4-(prop-2-en-1-yloxy)hexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)
Acide (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(allyloxy)-5-méthyl-3-méthylène-6-phénylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Allyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL328490/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 794.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 264.1±26.4 °C
Index of Refraction: 1.621
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 7.85
ACD/LogD (pH 5.5): -1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 364.6±3.0 cm3

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