ChemSpider 2D Image | [(1S,4aR,7aR)-1-{[(2E)-4-Acetoxy-3-methyl-2-butenoyl]oxy}-7-(hydroxymethyl)-7-methoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl (2E)-4-acetoxy-3-methyl-2-butenoate | C25H32O12

[(1S,4aR,7aR)-1-{[(2E)-4-Acetoxy-3-methyl-2-butenoyl]oxy}-7-(hydroxymethyl)-7-methoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl (2E)-4-acetoxy-3-methyl-2-butenoate

  • Molecular FormulaC25H32O12
  • Average mass524.514 Da
  • Monoisotopic mass524.189392 Da
  • ChemSpider ID62422290

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-4-Acétoxy-3-méthyl-2-buténoate de [(1S,4aR,7aR)-1-{[(2E)-4-acétoxy-3-méthyl-2-butenoyl]oxy}-7-(hydroxyméthyl)-7-méthoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]méthyle [French] [ACD/IUPAC Name]
(2E)-4-Acétoxy-3-méthyl-2-buténoate de [(1S,4aR,7R,7aR)-1-{[(2E)-4-acétoxy-3-méthyl-2-butenoyl]oxy}-7-(hydroxyméthyl)-7-méthoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]méthyle [French] [ACD/IUPAC Name]
[(1S,4aR,7aR)-1-{[(2E)-4-Acetoxy-3-methyl-2-butenoyl]oxy}-7-(hydroxymethyl)-7-methoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl (2E)-4-acetoxy-3-methyl-2-butenoate [ACD/IUPAC Name]
[(1S,4aR,7aR)-1-{[(2E)-4-Acetoxy-3-methyl-2-butenoyl]oxy}-7-(hydroxymethyl)-7-methoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl-(2E)-4-acetoxy-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
[(1S,4aR,7R,7aR)-1-{[(2E)-4-Acetoxy-3-methyl-2-butenoyl]oxy}-7-(hydroxymethyl)-7-methoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl (2E)-4-acetoxy-3-methyl-2-butenoate [ACD/IUPAC Name]
[(1S,4aR,7R,7aR)-1-{[(2E)-4-Acetoxy-3-methyl-2-butenoyl]oxy}-7-(hydroxymethyl)-7-methoxy-6-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl-(2E)-4-acetoxy-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-(acetyloxy)-3-methyl-, [(1S,4aR,7aR)-1-[[(2E)-4-(acetyloxy)-3-methyl-1-oxo-2-buten-1-yl]oxy]-1,4a,5,6,7,7a-hexahydro-7-(hydroxymethyl)-7-methoxy-6-oxocyclopenta[c]pyran-4-yl]methyl ester, (2E)- [ACD/Index Name]
2-Butenoic acid, 4-(acetyloxy)-3-methyl-, [(1S,4aR,7R,7aR)-1-[[(2E)-4-(acetyloxy)-3-methyl-1-oxo-2-buten-1-yl]oxy]-1,4a,5,6,7,7a-hexahydro-7-(hydroxymethyl)-7-methoxy-6-oxocyclopenta[c]pyran-4-yl]meth yl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 209.8±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.74
ACD/KOC (pH 5.5): 190.44
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.74
ACD/KOC (pH 7.4): 190.44
Polar Surface Area: 161 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 400.2±5.0 cm3

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