ChemSpider 2D Image | 5-[(6aR,7aR,11aR,12aR)-4-Ethoxy-6,6-dimethyl-6a,7,7a,9,10,11,11a,12a-octahydro-6H,8H-chromeno[3',4':5,6]pyrano[3,2-b]pyridin-8-yl]-3,3-dimethyl-5-oxopentanoic acid | C26H37NO6

5-[(6aR,7aR,11aR,12aR)-4-Ethoxy-6,6-dimethyl-6a,7,7a,9,10,11,11a,12a-octahydro-6H,8H-chromeno[3',4':5,6]pyrano[3,2-b]pyridin-8-yl]-3,3-dimethyl-5-oxopentanoic acid

  • Molecular FormulaC26H37NO6
  • Average mass459.575 Da
  • Monoisotopic mass459.262085 Da
  • ChemSpider ID60585325

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5-[(6aR,7aR,11aR,12aR)-4-Ethoxy-6,6-dimethyl-6a,7,7a,9,10,11,11a,12a-octahydro-6H,8H-chromeno[3',4':5,6]pyrano[3,2-b]pyridin-8-yl]-3,3-dimethyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-[(6aR,7aR,11aR,12aR)-4-Ethoxy-6,6-dimethyl-6a,7,7a,9,10,11,11a,12a-octahydro-6H,8H-chromeno[3',4':5,6]pyrano[3,2-b]pyridin-8-yl]-3,3-dimethyl-5-oxopentansäure [German] [ACD/IUPAC Name]
6H,8H-[1]Benzopyrano[3',4':5,6]pyrano[3,2-b]pyridine-8-pentanoic acid, 4-ethoxy-6a,7,7a,9,10,11,11a,12a-octahydro-β,β,6,6-tetramethyl-δ-oxo-, (6aR,7aR,11aR,12aR)- [ACD/Index Name]
Acide 5-[(6aR,7aR,11aR,12aR)-4-éthoxy-6,6-diméthyl-6a,7,7a,9,10,11,11a,12a-octahydro-6H,8H-chroméno[3',4':5,6]pyrano[3,2-b]pyridin-8-yl]-3,3-diméthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 368.54
ACD/KOC (pH 5.5): 1355.16
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 21.44
Polar Surface Area: 85 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 400.7±3.0 cm3

Click to predict properties on the Chemicalize site


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