ChemSpider 2D Image | (1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-Diacetoxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-7,12-diyl dibenzoate | C33H38O11

(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-Diacetoxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,12-diyl dibenzoate

  • Molecular FormulaC33H38O11
  • Average mass610.648 Da
  • Monoisotopic mass610.241394 Da
  • ChemSpider ID26608364

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-Diacetoxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7,12-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-Diacetoxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,12-diyl dibenzoate [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-4,5,6,7,9,10-hexol, octahydro-2,2,5a,9-tetramethyl-, 4,6-diacetate 5,10-dibenzoate, (3R,4S,5R,5aS,6R,7S,9S,9aS,10R)- [ACD/Index Name]
Dibenzoate de (1S,2S,4S,5R,6S,7R,8S,9R,12R)-5,8-diacétoxy-2,4-dihydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-7,12-diyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1796143/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 689.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 214.4±25.0 °C
Index of Refraction: 1.601
Molar Refractivity: 154.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7220.85
ACD/KOC (pH 5.5): 20117.24
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7220.83
ACD/KOC (pH 7.4): 20117.17
Polar Surface Area: 155 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 451.5±5.0 cm3

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