ChemSpider 2D Image | brianthein B | C26H34O10

brianthein B

  • Molecular FormulaC26H34O10
  • Average mass506.542 Da
  • Monoisotopic mass506.215210 Da
  • ChemSpider ID9148425
  • 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

(3aS,4Z,7R,8R,8aR,9S,11S,12aS)-11-Hydroperoxy-1,5,8a-trimethyl-12-methylen-2-oxo-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-7,8,9-triyl-triacetat [German] [ACD/IUPAC Name]
(3aS,4Z,7R,8R,8aR,9S,11S,12aS)-11-Hydroperoxy-1,5,8a-trimethyl-12-methylene-2-oxo-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-7,8,9-triyl triacetate [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(3aH)-one, 7,8,9-tris(acetyloxy)-6,7,8,8a,9,10,11,12,12a,13-decahydro-11-hydroperoxy-1,5,8a-trimethyl-12-methylene-, (3aS,4Z,7R,8R,8aR,9S,11S,12aS)- [ACD/Index Name]
brianthein B
Triacétate de (3aS,4Z,7R,8R,8aR,9S,11S,12aS)-11-hydroperoxy-1,5,8a-triméthyl-12-méthylène-2-oxo-2,3a,6,7,8,8a,9,10,11,12,12a,13-dodécahydrobenzo[4,5]cyclodéca[1,2-b]furane-7,8,9-triyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 637.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 207.5±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.50
ACD/KOC (pH 5.5): 963.65
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.50
ACD/KOC (pH 7.4): 963.56
Polar Surface Area: 135 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 398.4±5.0 cm3

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