ChemSpider 2D Image | (1S,2R,5S,6S,7S,9R,12R)-5-Acetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-7,12-diyl di(2-furoate) | C27H32O9

(1S,2R,5S,6S,7S,9R,12R)-5-Acetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,12-diyl di(2-furoate)

  • Molecular FormulaC27H32O9
  • Average mass500.538 Da
  • Monoisotopic mass500.204620 Da
  • ChemSpider ID8824408

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2R,5S,6S,7S,9R,12R)-5-Acetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7,12-diyl-di(2-furoat) [German] [ACD/IUPAC Name]
(1S,2R,5S,6S,7S,9R,12R)-5-Acetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,12-diyl di(2-furoate) [ACD/IUPAC Name]
2-Furancarboxylic acid, (3R,5S,5aS,6S,9R,9aS,10R)-6-(acetyloxy)octahydro-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5,10-diyl ester [ACD/Index Name]
Di(2-furoate) de (1S,2R,5S,6S,7S,9R,12R)-5-acétoxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-7,12-diyle [French] [ACD/IUPAC Name]
(3R,5S,5aS,6S,9R,9aS,10R)-6-(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl difuran-2-carboxylate
1β-acetoxy-6α,9α-difuroyloxydihydro-β-agarofuran
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL493857/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6777.89
ACD/KOC (pH 5.5): 19225.99
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6777.89
ACD/KOC (pH 7.4): 19225.99
Polar Surface Area: 114 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 386.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement