ChemSpider 2D Image | Ethyl (1R,2R,4S,5R,13R,21S)-2-[(benzoyloxy)methyl]-4-methoxy-7,19,23-trioxo-3,6,20,22-tetraoxatricyclo[11.7.3.0~5,21~]tricosa-10,15-diene-13-carboxylate | C31H36O12

Ethyl (1R,2R,4S,5R,13R,21S)-2-[(benzoyloxy)methyl]-4-methoxy-7,19,23-trioxo-3,6,20,22-tetraoxatricyclo[11.7.3.05,21]tricosa-10,15-diene-13-carboxylate

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID5045035

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,4S,5R,13R,21S)-2-[(Benzoyloxy)méthyl]-4-méthoxy-7,19,23-trioxo-3,6,20,22-tétraoxatricyclo[11.7.3.05,21]tricosa-10,15-diène-13-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (1R,2R,4S,5R,13R,21S)-2-[(benzoyloxy)methyl]-4-methoxy-7,19,23-trioxo-3,6,20,22-tetraoxatricyclo[11.7.3.05,21]tricosa-10,15-diene-13-carboxylate [ACD/IUPAC Name]
Ethyl-(1R,2R,4S,5R,13R,21S)-2-[(benzoyloxy)methyl]-4-methoxy-7,19,23-trioxo-3,6,20,22-tetraoxatricyclo[11.7.3.05,21]tricosa-10,15-dien-13-carboxylat [German] [ACD/IUPAC Name]

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

CBiol_000275 [DBID]
ICCB2_000275 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 270.8±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 148.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 574.20
ACD/KOC (pH 5.5): 3285.01
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 574.20
ACD/KOC (pH 7.4): 3285.01
Polar Surface Area: 150 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 456.6±5.0 cm3

Click to predict properties on the Chemicalize site


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