ChemSpider 2D Image | (1R,2R,6S,7S)-4-[2-(3,4-Dimethoxyphenyl)ethyl]-5-hydroxy-2-[(R)-{[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}sulfinyl]-5-methyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-3-one | C30H41NO6S

(1R,2R,6S,7S)-4-[2-(3,4-Dimethoxyphenyl)ethyl]-5-hydroxy-2-[(R)-{[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}sulfinyl]-5-methyl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one

  • Molecular FormulaC30H41NO6S
  • Average mass543.715 Da
  • Monoisotopic mass543.265442 Da
  • ChemSpider ID9618996

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,2R,6S,7S)-4-[2-(3,4-Dimethoxyphenyl)ethyl]-5-hydroxy-2-[(R)-{[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}sulfinyl]-5-methyl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-on [German] [ACD/IUPAC Name]
(1R,2R,6S,7S)-4-[2-(3,4-Dimethoxyphenyl)ethyl]-5-hydroxy-2-[(R)-{[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl}sulfinyl]-5-methyl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one [ACD/IUPAC Name]
(1R,2R,6S,7S)-4-[2-(3,4-Diméthoxyphényl)éthyl]-5-hydroxy-2-[(R)-{[(1S,2R,4R)-2-hydroxy-7,7-diméthylbicyclo[2.2.1]hept-1-yl]méthyl}sulfinyl]-5-méthyl-4-azatricyclo[5.2.1.02,6]déc-8-én-3-one [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindol-1-one, 2-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,3a,4,7,7a-hexahydro-3-hydroxy-7a-[(R)-[(1R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methyl]sulfinyl]-3-methyl-, (3 aS,4S,7R,7aR)- [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: 743.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.2±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 146.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.57
ACD/KOC (pH 5.5): 717.65
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.57
ACD/KOC (pH 7.4): 717.64
Polar Surface Area: 116 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 403.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement