ChemSpider 2D Image | 2-beta-benzoyloxy Ejpa-2 | C35H40O11

2-β-benzoyloxy Ejpa-2

  • Molecular FormulaC35H40O11
  • Average mass636.685 Da
  • Monoisotopic mass636.257080 Da
  • ChemSpider ID8637163

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4,7-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,7-diyl dibenzoate [ACD/IUPAC Name]
(3R,5S,5aR,6R,7S,9R,9aS,10R)-6,10-bis(acetyloxy)-5a-[(acetyloxy)methyl]-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,7-diyl dibenzoate
2H-3,9a-Methano-1-benzoxepin-5,6,7,10-tetrol, 5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 6,10-diacetate 5,7-dibenzoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)- [ACD/Index Name]
2-β-benzoyloxy Ejpa-2
Dibenzoate de (1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacétoxy-6-(acétoxyméthyl)-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-4,7-diyle [French] [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl benzoate
(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,7-diyl dibenzoate
1β,6α,15-triacetoxy-2β,9α-dibenzoyloxy-dihydro-β-agarofuran
CHEMBL412737
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 674.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 277.2±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 162.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 128174.02
ACD/KOC (pH 5.5): 157667.08
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 128174.02
ACD/KOC (pH 7.4): 157667.08
Polar Surface Area: 141 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 491.5±5.0 cm3

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