ChemSpider 2D Image | (2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,9a-Diacetoxy-5a-(acetoxymethyl)-7-(isobutyryloxy)-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azul en-6-yl benzoate | C37H46O12

(2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,9a-Diacetoxy-5a-(acetoxymethyl)-7-(isobutyryloxy)-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azul en-6-yl benzoate

  • Molecular FormulaC37H46O12
  • Average mass682.754 Da
  • Monoisotopic mass682.298950 Da
  • ChemSpider ID76773370

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,9a-Diacetoxy-5a-(acetoxymethyl)-7-(isobutyryloxy)-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azul en-6-yl benzoate [ACD/IUPAC Name]
(2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,9a-Diacetoxy-5a-(acetoxymethyl)-7-(isobutyryloxy)-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azul en-6-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,9a-diacétoxy-5a-(acétoxyméthyl)-7-(isobutyryloxy)-2,2,8,10a-tétraméthyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodécahydro-2H-1-oxabenzo[cd]cyclo penta[g]azulén-6-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,9a-bis(acetyloxy)-5a-[(acetyloxy)methyl]-6-(benzoyloxy)-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2,2,8,10a-tetramethyl-10-oxo-2 H-azuleno[5,6,7-cd]isobenzofuran-7-yl ester [ACD/Index 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: 689.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 279.9±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13536.53
ACD/KOC (pH 5.5): 31544.30
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13536.53
ACD/KOC (pH 7.4): 31544.30
Polar Surface Area: 158 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 534.5±5.0 cm3

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