ChemSpider 2D Image | (1S,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-[(3Z)-5-oxo-3,5-diphenyl-3-penten-1-yl]-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-one | C31H34O6

(1S,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-[(3Z)-5-oxo-3,5-diphenyl-3-penten-1-yl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

  • Molecular FormulaC31H34O6
  • Average mass502.598 Da
  • Monoisotopic mass502.235535 Da
  • ChemSpider ID8430979

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-[(3Z)-5-oxo-3,5-diphenyl-3-penten-1-yl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-on [German] [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-[(3Z)-5-oxo-3,5-diphenyl-3-penten-1-yl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,12S,13R)-1,5-Diméthyl-9-[(3Z)-5-oxo-3,5-diphényl-3-pentén-1-yl]-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécan-10-one [French] [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6-dimethyl-9-[(3Z)-5-oxo-3,5-diphenyl-3-penten-1-yl]-, (3S,5aS,6R,8aS,9R,12S,12aR)- [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: 641.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 271.1±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7173.92
ACD/KOC (pH 5.5): 20023.56
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7173.92
ACD/KOC (pH 7.4): 20023.56
Polar Surface Area: 71 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 398.6±5.0 cm3

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