ChemSpider 2D Image | (5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3E)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione | C22H25NO8

(5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3E)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

  • Molecular FormulaC22H25NO8
  • Average mass431.436 Da
  • Monoisotopic mass431.158020 Da
  • ChemSpider ID23336156

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3E)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-en-4,6-dion [German] [ACD/IUPAC Name]
(5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3E)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione [ACD/IUPAC Name]
(5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3E)-1,2-dihydroxy-3-hexén-1-yl]-9-hydroxy-8-méthoxy-3-méthyl-1-oxa-7-azaspiro[4.4]non-2-ène-4,6-dione [French] [ACD/IUPAC Name]
1-Oxa-7-azaspiro[4.4]non-2-ene-4,6-dione, 8-benzoyl-2-[(1S,2S,3E)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-, (5S,8S,9R)- [ACD/Index Name]
(5S,8S,9R)-8-benzoyl-2-((1S,2S,E)-1,2-dihydroxyhex-3-enyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
(5S,8S,9R)-8-benzoyl-2-[(1S,2S,3E)-1,2-dihydroxyhex-3-en-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490951/
pseurotin A [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 751.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.3±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 142 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 305.5±5.0 cm3

Click to predict properties on the Chemicalize site


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