ChemSpider 2D Image | 2-{6-[(4aS,6R,8aS)-6-Hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide | C29H34N2O6S

2-{6-[(4aS,6R,8aS)-6-Hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide

  • Molecular FormulaC29H34N2O6S
  • Average mass538.655 Da
  • Monoisotopic mass538.213745 Da
  • ChemSpider ID25057108

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,1-Dioxyde de 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-méthoxy-5,6,9,10-tétrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazépin-11(12H)-yl]hexyl}-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one, 2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-methoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl]-, 1,1-dioxide [ACD/Index Name]
2-{6-[(4as,6R,8as)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4ah-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
2-{6-[(4aS,6R,8aS)-6-Hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-{6-[(4aS,6R,8aS)-6-Hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]
G6X

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

Density: 1.4±0.1 g/cm3
Boiling Point: 726.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 393.1±35.7 °C
Index of Refraction: 1.675
Molar Refractivity: 143.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.27
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 16.29
ACD/KOC (pH 7.4): 166.86
Polar Surface Area: 105 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 382.3±5.0 cm3

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