ChemSpider 2D Image | (4S,5R)-5-[(1aS,3aS,7R,7aR,10R,10aS)-7-Acetoxy-10-hydroxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-methyl-2-pentene-4,5-diyl diacetate | C26H36O9

(4S,5R)-5-[(1aS,3aS,7R,7aR,10R,10aS)-7-Acetoxy-10-hydroxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-methyl-2-pentene-4,5-diyl diacetate

  • Molecular FormulaC26H36O9
  • Average mass492.559 Da
  • Monoisotopic mass492.235931 Da
  • ChemSpider ID29214023

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4S,5R)-5-[(1aS,3aS,7R,7aR,10R,10aS)-7-Acetoxy-10-hydroxy-1a-methyl-8-methylen-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-methyl-2-penten-4,5-diyl-diacetat [German] [ACD/IUPAC Name]
(4S,5R)-5-[(1aS,3aS,7R,7aR,10R,10aS)-7-Acetoxy-10-hydroxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-methyl-2-pentene-4,5-diyl diacetate [ACD/IUPAC Name]
Diacétate de (4S,5R)-5-[(1aS,3aS,7R,7aR,10R,10aS)-7-acétoxy-10-hydroxy-1a-méthyl-8-méthylène-1a,2,3,3a,7,7a,8,9,10,10a-décahydrooxiréno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-méthyl-2-pentène-4,5-diyle [French] [ACD/IUPAC Name]
Oxireno[5,6]cyclonona[1,2-c]pyran-7,10-diol, 4-[(1R,2S)-1,2-bis(acetyloxy)-4-methyl-3-penten-1-yl]-1a,2,3,3a,7,7a,8,9,10,10a-decahydro-1a-methyl-8-methylene-, 7-acetate, (1aS,3aS,7R,7aR,10R,10aS)- [ACD/Index Name]
ASTEROLAURIN A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 188.2±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.53
ACD/KOC (pH 5.5): 812.34
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.53
ACD/KOC (pH 7.4): 812.34
Polar Surface Area: 121 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 402.4±5.0 cm3

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