ChemSpider 2D Image | brianolide | C24H31ClO10

brianolide

  • Molecular FormulaC24H31ClO10
  • Average mass514.950 Da
  • Monoisotopic mass514.160583 Da
  • ChemSpider ID10473276

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1aR,3S,3aR,6R,6aR,7R,7aS,8R,9R,10S,11R,11aS,12S,12aS)-3-Chlor-6a,12-dihydroxy-6,8,11a-trimethyl-2-methylen-5-oxohexadecahydro-10,11-epoxybenzo[4,5]oxireno[7,8]cyclodeca[1,2-b]furan-7,9-diyl-diacetat [German] [ACD/IUPAC Name]
(1aR,3S,3aR,6R,6aR,7R,7aS,8R,9R,10S,11R,11aS,12S,12aS)-3-Chloro-6a,12-dihydroxy-6,8,11a-trimethyl-2-methylene-5-oxohexadecahydro-10,11-epoxybenzo[4,5]oxireno[7,8]cyclodeca[1,2-b]furan-7,9-diyl diaceta te [ACD/IUPAC Name]
10,11-Epoxybenz[4,5]oxireno[7,8]cyclodeca[1,2-b]furan-5(2H)-one, 7,9-bis(acetyloxy)-3-chlorotetradecahydro-6a,12-dihydroxy-6,8,11a-trimethyl-2-methylene-, (1aR,3S,3aR,6R,6aR,7R,7aS,8R,9R,10S,11R,11aS, 12S,12aS)- [ACD/Index Name]
brianolide
Diacétate de (1aR,3S,3aR,6R,6aR,7R,7aS,8R,9R,10S,11R,11aS,12S,12aS)-3-chloro-6a,12-dihydroxy-6,8,11a-triméthyl-2-méthylène-5-oxohexadécahydro-10,11-époxybenzo[4,5]oxiréno[7,8]cyclodéca[1,2-b]furane-7, 9-diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 334.1±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.55
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.54
Polar Surface Area: 144 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 358.2±5.0 cm3

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