ChemSpider 2D Image | (4S,5R)-5-[(1R,4aS,8S,9R,11aR)-1-Acetoxy-8,9-dihydroxy-7-methyl-11-methylene-1,4a,5,8,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-2-pentene-4,5-diyl diacetate | C26H36O9

(4S,5R)-5-[(1R,4aS,8S,9R,11aR)-1-Acetoxy-8,9-dihydroxy-7-methyl-11-methylene-1,4a,5,8,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-2-pentene-4,5-diyl diacetate

  • Molecular FormulaC26H36O9
  • Average mass492.559 Da
  • Monoisotopic mass492.235931 Da
  • ChemSpider ID24677303

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4S,5R)-5-[(1R,4aS,8S,9R,11aR)-1-Acetoxy-8,9-dihydroxy-7-methyl-11-methylen-1,4a,5,8,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-2-penten-4,5-diyl-diacetat [German] [ACD/IUPAC Name]
(4S,5R)-5-[(1R,4aS,8S,9R,11aR)-1-Acetoxy-8,9-dihydroxy-7-methyl-11-methylene-1,4a,5,8,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-2-pentene-4,5-diyl diacetate [ACD/IUPAC Name]
Cyclonona[c]pyran-1,8,9-triol, 4-[(1R,2S)-1,2-bis(acetyloxy)-4-methyl-3-penten-1-yl]-1,4a,5,8,9,10,11,11a-octahydro-7-methyl-11-methylene-, 1-acetate, (1R,4aS,8S,9R,11aR)- [ACD/Index Name]
Diacétate de (4S,5R)-5-[(1R,4aS,8S,9R,11aR)-1-acétoxy-8,9-dihydroxy-7-méthyl-11-méthylène-1,4a,5,8,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-méthyl-2-pentène-4,5-diyle [French] [ACD/IUPAC Name]
ASTEROLAURIN B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 194.9±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.58
ACD/KOC (pH 5.5): 593.43
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.58
ACD/KOC (pH 7.4): 593.43
Polar Surface Area: 129 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 405.2±5.0 cm3

Click to predict properties on the Chemicalize site


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