ChemSpider 2D Image | (2S,3R,6E)-2-[4,8-Dimethyl-5-(tetrahydro-2H-pyran-4-yloxy)-7-nonen-1-yl]-2-methyl-3-(tetrahydro-2H-pyran-4-yloxy)-6-[2-(tetrahydro-2H-pyran-4-yloxy)ethylidene]oxepane | C35H60O7

(2S,3R,6E)-2-[4,8-Dimethyl-5-(tetrahydro-2H-pyran-4-yloxy)-7-nonen-1-yl]-2-methyl-3-(tetrahydro-2H-pyran-4-yloxy)-6-[2-(tetrahydro-2H-pyran-4-yloxy)ethylidene]oxepane

  • Molecular FormulaC35H60O7
  • Average mass592.847 Da
  • Monoisotopic mass592.433899 Da
  • ChemSpider ID23236662

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,3R,6E)-2-[4,8-Dimethyl-5-(tetrahydro-2H-pyran-4-yloxy)-7-nonen-1-yl]-2-methyl-3-(tetrahydro-2H-pyran-4-yloxy)-6-[2-(tetrahydro-2H-pyran-4-yloxy)ethyliden]oxepan [German] [ACD/IUPAC Name]
(2S,3R,6E)-2-[4,8-Dimethyl-5-(tetrahydro-2H-pyran-4-yloxy)-7-nonen-1-yl]-2-methyl-3-(tetrahydro-2H-pyran-4-yloxy)-6-[2-(tetrahydro-2H-pyran-4-yloxy)ethylidene]oxepane [ACD/IUPAC Name]
(2S,3R,6E)-2-[4,8-Diméthyl-5-(tétrahydro-2H-pyran-4-yloxy)-7-nonén-1-yl]-2-méthyl-3-(tétrahydro-2H-pyran-4-yloxy)-6-[2-(tétrahydro-2H-pyran-4-yloxy)éthylidène]oxépane [French] [ACD/IUPAC Name]
(2S,3R,6E)-2-[4,8-dimethyl-5-(tetrahydro-2H-pyran-4-yloxy)non-7-en-1-yl]-2-methyl-3-(tetrahydro-2H-pyran-4-yloxy)-6-[2-(tetrahydro-2H-pyran-4-yloxy)ethylidene]oxepane
Oxepane, 2-[4,8-dimethyl-5-[(tetrahydro-2H-pyran-4-yl)oxy]-7-nonen-1-yl]-2-methyl-3-[(tetrahydro-2H-pyran-4-yl)oxy]-6-[2-[(tetrahydro-2H-pyran-4-yl)oxy]ethylidene]-, (2S,3R,6E)- [ACD/Index Name]
2-[4,8-Dimethyl-5-(tetrahydro-pyran-4-yloxy)-non-7-enyl]-2-methyl-3-(tetrahydro-pyran-4-yloxy)-6-[2-(tetrahydro-pyran-4-yloxy)-ethylidene]-oxepane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL353756/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 669.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 242.8±31.4 °C
Index of Refraction: 1.513
Molar Refractivity: 167.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9287.57
ACD/KOC (pH 5.5): 24088.74
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9287.57
ACD/KOC (pH 7.4): 24088.74
Polar Surface Area: 65 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 556.8±5.0 cm3

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