Found 1 result

Search term: 78445492 (Found by CSID)
ChemSpider 2D Image | (3aR,4S)-1-Ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydro-4-azulenyl 1-[(6-hydroxy-4-oxotetrahydro-2H-pyran-3-yl)acetyl]prolinate | C26H35NO7

(3aR,4S)-1-Ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydro-4-azulenyl 1-[(6-hydroxy-4-oxotetrahydro-2H-pyran-3-yl)acetyl]prolinate

  • Molecular FormulaC26H35NO7
  • Average mass473.559 Da
  • Monoisotopic mass473.241364 Da
  • ChemSpider ID78445492

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(3aR,4S)-1-Ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydro-4-azulenyl 1-[(6-hydroxy-4-oxotetrahydro-2H-pyran-3-yl)acetyl]prolinate [ACD/IUPAC Name]
(3aR,4S)-1-Ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydro-4-azulenyl-1-[(6-hydroxy-4-oxotetrahydro-2H-pyran-3-yl)acetyl]prolinat [German] [ACD/IUPAC Name]
1-[2-(6-Hydroxy-4-oxotétrahydro-2H-pyran-3-yl)acétyl]prolinate de (3aR,4S)-1-éthyl-3a,6-diméthyl-3-oxo-3,3a,4,5,8,8a-hexahydro-4-azulényle [French] [ACD/IUPAC Name]
Proline, 1-[2-(tetrahydro-6-hydroxy-4-oxo-2H-pyran-3-yl)acetyl]-, (3aR,4S)-1-ethyl-3,3a,4,5,8,8a-hexahydro-3a,6-dimethyl-3-oxo-4-azulenyl ester [ACD/Index Name]
Aculin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±6.0 kJ/mol
Flash Point: 358.0±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 126.19
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 126.19
Polar Surface Area: 110 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 372.4±5.0 cm3

Click to predict properties on the Chemicalize site


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