ChemSpider 2D Image | (1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13S,13aS)-5-(Chloromethyl)-11,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl t riacetate | C26H37ClO10

(1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13S,13aS)-5-(Chloromethyl)-11,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl t riacetate

  • Molecular FormulaC26H37ClO10
  • Average mass545.019 Da
  • Monoisotopic mass544.207520 Da
  • ChemSpider ID9888380

  • 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,4E,8S,8aS,9S,11R,12R,12aS,13S,13aS)-5-(Chlormethyl)-11,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl-tr iacetat [German] [ACD/IUPAC Name]
(1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13S,13aS)-5-(Chloromethyl)-11,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl t riacetate [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 8,9,13-tris(acetyloxy)-5-(chloromethyl)-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-11,13a-dihydroxy-1,8a,12-trimethyl-, (1R,3aS,4E,8S,8aS,9S,11R,12R,12aS, 13S,13aS)- [ACD/Index Name]
Triacétate de (1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13S,13aS)-5-(chlorométhyl)-11,13a-dihydroxy-1,8a,12-triméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2-b]furane -8,9,13-triyle [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: 606.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 320.6±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.08
ACD/KOC (pH 5.5): 242.77
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.08
ACD/KOC (pH 7.4): 242.75
Polar Surface Area: 146 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 414.4±5.0 cm3

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