ChemSpider 2D Image | Methyl (1S,2S,5R,9R)-2,5,9-trihydroxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxo-8-(2,4,6-trihydroxyphenoxy)bicyclo[3.3.1]non-7-ene-2-carboxylate | C20H20O13

Methyl (1S,2S,5R,9R)-2,5,9-trihydroxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxo-8-(2,4,6-trihydroxyphenoxy)bicyclo[3.3.1]non-7-ene-2-carboxylate

  • Molecular FormulaC20H20O13
  • Average mass468.365 Da
  • Monoisotopic mass468.090393 Da
  • ChemSpider ID29214821

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,5R,9R)-2,5,9-Trihydroxy-9-(2-méthoxy-2-oxoéthyl)-3,6-dioxo-8-(2,4,6-trihydroxyphénoxy)bicyclo[3.3.1]non-7-ène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]non-2-ene-9-acetic acid, 5,8,9-trihydroxy-8-(methoxycarbonyl)-4,7-dioxo-2-(2,4,6-trihydroxyphenoxy)-, methyl ester, (1S,5R,8S,9R)- [ACD/Index Name]
Methyl (1S,2S,5R,9R)-2,5,9-trihydroxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxo-8-(2,4,6-trihydroxyphenoxy)bicyclo[3.3.1]non-7-ene-2-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,5R,9R)-2,5,9-trihydroxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxo-8-(2,4,6-trihydroxyphenoxy)bicyclo[3.3.1]non-7-en-2-carboxylat [German] [ACD/IUPAC Name]
sargassumol

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

Density: 1.8±0.1 g/cm3
Boiling Point: 688.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 241.1±25.0 °C
Index of Refraction: 1.692
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 199.05
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.37
ACD/KOC (pH 7.4): 180.54
Polar Surface Area: 217 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 104.2±3.0 dyne/cm
Molar Volume: 267.5±3.0 cm3

Click to predict properties on the Chemicalize site


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