ChemSpider 2D Image | (1S,4aS,7S,8Z,11aR)-4-[(2E)-4-Hydroxy-4-methyl-2-pentenoyl]-7-methyl-11-methylene-1,4a,5,6,7,10,11,11a-octahydrocyclonona[c]pyran-1,7-diyl diacetate | C24H32O7

(1S,4aS,7S,8Z,11aR)-4-[(2E)-4-Hydroxy-4-methyl-2-pentenoyl]-7-methyl-11-methylene-1,4a,5,6,7,10,11,11a-octahydrocyclonona[c]pyran-1,7-diyl diacetate

  • Molecular FormulaC24H32O7
  • Average mass432.507 Da
  • Monoisotopic mass432.214813 Da
  • ChemSpider ID57641810

  • 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

(1S,4aS,7S,8Z,11aR)-4-[(2E)-4-Hydroxy-4-methyl-2-pentenoyl]-7-methyl-11-methylen-1,4a,5,6,7,10,11,11a-octahydrocyclonona[c]pyran-1,7-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,4aS,7S,8Z,11aR)-4-[(2E)-4-Hydroxy-4-methyl-2-pentenoyl]-7-methyl-11-methylene-1,4a,5,6,7,10,11,11a-octahydrocyclonona[c]pyran-1,7-diyl diacetate [ACD/IUPAC Name]
2-Penten-1-one, 1-[(1S,4aS,7S,8Z,11aR)-1,7-bis(acetyloxy)-1,4a,5,6,7,10,11,11a-octahydro-7-methyl-11-methylenecyclonona[c]pyran-4-yl]-4-hydroxy-4-methyl-, (2E)- [ACD/Index Name]
Diacétate de (1S,4aS,7S,8Z,11aR)-4-[(2E)-4-hydroxy-4-méthyl-2-pentenoyl]-7-méthyl-11-méthylène-1,4a,5,6,7,10,11,11a-octahydrocyclonona[c]pyrane-1,7-diyle [French] [ACD/IUPAC Name]
168075-13-6 [RN]
tsitsixenicin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 546.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 178.2±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.66
ACD/KOC (pH 5.5): 1840.83
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.66
ACD/KOC (pH 7.4): 1840.83
Polar Surface Area: 99 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 368.5±5.0 cm3

Click to predict properties on the Chemicalize site


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