ChemSpider 2D Image | fragilolide I | C30H40O13

fragilolide I

  • Molecular FormulaC30H40O13
  • Average mass608.631 Da
  • Monoisotopic mass608.246887 Da
  • ChemSpider ID61708573

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3aS,4Z,6R,8S,8aS,9S,11S,12aS,13S,13aS)-13a-Hydroxy-1,5,8a-trimethyl-12-methylen-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,11,13-pentayl-pentaa cetat [German] [ACD/IUPAC Name]
(1R,3aS,4Z,6R,8S,8aS,9S,11S,12aS,13S,13aS)-13a-Hydroxy-1,5,8a-trimethyl-12-methylene-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,11,13-pentayl penta acetate [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 6,8,9,11,13-pentakis(acetyloxy)-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a-trimethyl-12-methylene-, (1R,3aS,4Z,6R,8S,8aS,9S,11S,12aS,13 S,13aS)- [ACD/Index Name]
fragilolide I
Pentaacétate de (1R,3aS,4Z,6R,8S,8aS,9S,11S,12aS,13S,13aS)-13a-hydroxy-1,5,8a-triméthyl-12-méthylène-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2-b]furane-6,8,9,11 ,13-pentayle [French] [ACD/IUPAC 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: 639.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±6.0 kJ/mol
Flash Point: 195.6±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.08
ACD/KOC (pH 5.5): 388.33
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.07
ACD/KOC (pH 7.4): 388.30
Polar Surface Area: 178 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 470.7±5.0 cm3

Click to predict properties on the Chemicalize site


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