ChemSpider 2D Image | (4S,4aS,6S,8aS)-6-[(1S)-7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarbonitrile | C22H21ClN2O7

(4S,4aS,6S,8aS)-6-[(1S)-7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarbonitrile

  • Molecular FormulaC22H21ClN2O7
  • Average mass460.864 Da
  • Monoisotopic mass460.103729 Da
  • ChemSpider ID26325454
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4S,4aS,6S,8aS)-6-[(1S)-7-Chlor-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalincarbonitril [German] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-6-[(1S)-7-Chloro-4-hydroxy-1-méthyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(diméthylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphtalènecarbonitrile [French] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-6-[(1S)-7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarbonitrile [ACD/IUPAC Name]
(4s,4as,6s,8as)-6-[(1s)-7-Chloro-4-Hydroxy-1-Methyl-3-Oxo-1,3-Dihydro-2-Benzofuran-1-Yl]-4-(Dimethylamino)-3,8a-Dihydroxy-1,8-Dioxo-1,4,4a,5,6,7,8,8a-Octahydronaphthalene-2-Carbonitrile
2-Naphthalenecarbonitrile, 6-[(1S)-7-chloro-1,3-dihydro-4-hydroxy-1-methyl-3-oxo-1-isobenzofuranyl]-4-(dimethylamino)-1,4,4a,5,6,7,8,8a-octahydro-3,8a-dihydroxy-1,8-dioxo-, (4S,4aS,6S,8aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 734.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.8±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.87
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 84.9±5.0 dyne/cm
Molar Volume: 289.6±5.0 cm3

Click to predict properties on the Chemicalize site





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