ChemSpider 2D Image | (3R,5aS,6R,8aS,9R,12R,12aR)-10-[2-(9H-fluoren-9-yl)ethoxy]-3,6,9-trimethyldecahydro-3,12-methano[1,2]dioxepino[4,3-i]isochromene | C31H38O4

(3R,5aS,6R,8aS,9R,12R,12aR)-10-[2-(9H-fluoren-9-yl)ethoxy]-3,6,9-trimethyldecahydro-3,12-methano[1,2]dioxepino[4,3-i]isochromene

  • Molecular FormulaC31H38O4
  • Average mass474.631 Da
  • Monoisotopic mass474.277008 Da
  • ChemSpider ID23277284

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,4S,5R,8S,9R,12R,13R)-10-[2-(9H-Fluoren-9-yl)ethoxy]-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan [German] [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,12R,13R)-10-[2-(9H-Fluoren-9-yl)ethoxy]-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,12R,13R)-10-[2-(9H-Fluorén-9-yl)éthoxy]-1,5,9-triméthyl-11,14,15-trioxatétracyclo[10.3.1.04,13.08,13]hexadécane [French] [ACD/IUPAC Name]
(3R,5aS,6R,8aS,9R,12R,12aR)-10-[2-(9H-fluoren-9-yl)ethoxy]-3,6,9-trimethyldecahydro-3,12-methano[1,2]dioxepino[4,3-i]isochromene
3,12-Methano-12H-pyrano[4,3-j]-1,2-benzodioxepin, 10-[2-(9H-fluoren-9-yl)ethoxy]decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12R,12aR)- [ACD/Index Name]
(1R,4S,5R,8S,9R,12R,13R)-10-[2-(9H-fluoren-9-yl)ethoxy]-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL385742/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 224.5±30.0 °C
Index of Refraction: 1.608
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 263789.78
ACD/KOC (pH 5.5): 264308.44
ACD/LogD (pH 7.4): 7.44
ACD/BCF (pH 7.4): 263789.78
ACD/KOC (pH 7.4): 264308.44
Polar Surface Area: 37 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

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