ChemSpider 2D Image | Methyl {(1R,2S)-2-[(1S,3R,3aR,4S,5S,6R,7R,7aS)-6,7-diacetoxy-4-(chloromethyl)-1-(3-furyl)-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetate | C31H41ClO9

Methyl {(1R,2S)-2-[(1S,3R,3aR,4S,5S,6R,7R,7aS)-6,7-diacetoxy-4-(chloromethyl)-1-(3-furyl)-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetate

  • Molecular FormulaC31H41ClO9
  • Average mass593.105 Da
  • Monoisotopic mass592.243896 Da
  • ChemSpider ID30651699

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

{(1R,2S)-2-[(1S,3R,3aR,4S,5S,6R,7R,7aS)-6,7-Diacétoxy-4-(chlorométhyl)-1-(3-furyl)-3-hydroxy-7a-méthyloctahydro-1H-indén-5-yl]-2,6,6-triméthyl-5-oxo-3-cyclohexén-1-yl}acétate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-acetic acid, 2-[(1S,3R,3aR,4S,5S,6R,7R,7aS)-6,7-bis(acetyloxy)-4-(chloromethyl)-1-(3-furanyl)octahydro-3-hydroxy-7a-methyl-1H-inden-5-yl]-2,6,6-trimethyl-5-oxo-, methyl ester, (1R,2S)- [ACD/Index Name]
Methyl {(1R,2S)-2-[(1S,3R,3aR,4S,5S,6R,7R,7aS)-6,7-diacetoxy-4-(chloromethyl)-1-(3-furyl)-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetate [ACD/IUPAC Name]
Methyl-{(1R,2S)-2-[(1S,3R,3aR,4S,5S,6R,7R,7aS)-6,7-diacetoxy-4-(chlormethyl)-1-(3-furyl)-3-hydroxy-7a-methyloctahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetat [German] [ACD/IUPAC 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: 648.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.7±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 149.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 526.08
ACD/KOC (pH 5.5): 3085.53
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 526.08
ACD/KOC (pH 7.4): 3085.53
Polar Surface Area: 129 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 468.6±5.0 cm3

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