ChemSpider 2D Image | 4-{[(3E,6S,15S,16R)-15-Hydroxy-16-methyl-2,5-dioxooxacyclohexadec-3-en-6-yl]oxy}-4-oxobutanoic acid | C20H30O8

4-{[(3E,6S,15S,16R)-15-Hydroxy-16-methyl-2,5-dioxooxacyclohexadec-3-en-6-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC20H30O8
  • Average mass398.447 Da
  • Monoisotopic mass398.194061 Da
  • ChemSpider ID78438930

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-{[(3E,6S,15S,16R)-15-Hydroxy-16-methyl-2,5-dioxooxacyclohexadec-3-en-6-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3E,6S,15S,16R)-15-Hydroxy-16-methyl-2,5-dioxooxacyclohexadec-3-en-6-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3E,6S,15S,16R)-15-hydroxy-16-méthyl-2,5-dioxooxacyclohexadéc-3-én-6-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxooxacyclohexadec-3-en-6-yl] ester [ACD/Index Name]
4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
Berkeleylactone C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 217.1±25.0 °C
Index of Refraction: 1.518
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.70
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 328.4±5.0 cm3

Click to predict properties on the Chemicalize site


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