ChemSpider 2D Image | (1S,2R,5S,6S,7S,8R,9R,12R)-8,12-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,7-diyl dibenzoate | C33H38O9

(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl dibenzoate

  • Molecular FormulaC33H38O9
  • Average mass578.649 Da
  • Monoisotopic mass578.251587 Da
  • ChemSpider ID23329739

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5,7-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl dibenzoate [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol, octahydro-2,2,5a,9-tetramethyl-, 4,10-diacetate 5,6-dibenzoate, (3R,4R,5S,5aS,6S,9R,9aS,10R)- [ACD/Index Name]
Dibenzoate de (1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacétoxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-5,7-diyle [French] [ACD/IUPAC Name]
(1S,4R,5S,6R,7R,8R,9S,10S)-6,8-Diacetoxy-1,9-dibenzoyloxydihydro-β-agarofuran
(3R,4R,5S,5aS,6S,9R,9aS,10R)-4,10-bis(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,6-diyl dibenzoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL525942/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 263.1±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 151.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 310798.44
ACD/KOC (pH 5.5): 297228.31
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 310798.44
ACD/KOC (pH 7.4): 297228.31
Polar Surface Area: 114 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 456.8±5.0 cm3

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