ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-1-(5-Benzyl-4,6-dihydroxy-3-methylenehexyl)-6-{[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name) | C33H42O14

(1S,3S,4S,5R,6R,7R)-1-(5-Benzyl-4,6-dihydroxy-3-methylenehexyl)-6-{[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)

  • Molecular FormulaC33H42O14
  • Average mass662.678 Da
  • Monoisotopic mass662.257446 Da
  • ChemSpider ID78445401

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(1S,3S,4S,5R,6R,7R)-1-(5-Benzyl-4,6-dihydroxy-3-methylenehexyl)-6-{[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name) [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-(5-Benzyl-4,6-dihydroxy-3-methylenhexyl)-6-{[(2E,4E)-4,6-dimethyl-2,4-octadienoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-1-(5-benzyl-4,6-dihydroxy-3-méthylènehexyl)-6-{[(2E,4E)-4,6-diméthyl-2,4-octadienoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique (non-preferred nam e) [French] [ACD/IUPAC Name]
Squalestatin T

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

Density: 1.4±0.1 g/cm3
Boiling Point: 911.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.8±3.0 kJ/mol
Flash Point: 286.4±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 163.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 8.88
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 238 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 463.8±5.0 cm3

Click to predict properties on the Chemicalize site


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