ChemSpider 2D Image | (1R,2R,6S,8S,10R,12R)-8-Methyl-3-methylene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.0~2,6~.0~8,10~]hexadec-13(16)-en-12-yl acetate | C17H18O7

(1R,2R,6S,8S,10R,12R)-8-Methyl-3-methylene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl acetate

  • Molecular FormulaC17H18O7
  • Average mass334.321 Da
  • Monoisotopic mass334.105255 Da
  • ChemSpider ID23256834

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,6S,8S,10R,12R)-8-Methyl-3-methylen-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl-acetat [German] [ACD/IUPAC Name]
(1R,2R,6S,8S,10R,12R)-8-Methyl-3-methylene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl acetate [ACD/IUPAC Name]
(3aR,4R,8R,9aR,10aS,11aS)-10a-methyl-3-methylidene-2,6-dioxodecahydro-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-8(6H)-yl acetate
6H-4,7-Methenofuro[3,2-c]oxireno[f]oxacycloundecin-2,6(3H)-dione, 8-(acetyloxy)-3a,4,8,9,9a,10a,11,11a-octahydro-10a-methyl-3-methylene-, (3aR,4R,8R,9aR,10aS,11aS)- [ACD/Index Name]
Acétate de (1R,2R,6S,8S,10R,12R)-8-méthyl-3-méthylène-4,14-dioxo-5,9,15-trioxatétracyclo[11.2.1.02,6.08,10]hexadéc-13(16)-én-12-yle [French] [ACD/IUPAC Name]
8-methyl-3-methylene-4,14-dioxo-(1R,2R,6S,8S,10R,12R)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL424997/
scandenolide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 584.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 260.4±30.2 °C
Index of Refraction: 1.570
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.14
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.14
Polar Surface Area: 91 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 240.7±5.0 cm3

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