ChemSpider 2D Image | protuboxepin A | C22H23N3O3

protuboxepin A

  • Molecular FormulaC22H23N3O3
  • Average mass377.436 Da
  • Monoisotopic mass377.173950 Da
  • ChemSpider ID26630286
  • defined stereocentres - 2 of 3 defined stereocentres

More details:

Featured data source

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

(8R,11S)-8-Benzyl-11-sec-butyl-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidin-6,9(8H)-dion [German] [ACD/IUPAC Name]
(8R,11S)-8-Benzyl-11-sec-butyl-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione [ACD/IUPAC Name]
(8R,11S)-8-Benzyl-11-sec-butyl-10,11-dihydro-6H-oxépino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione [French] [ACD/IUPAC Name]
6H-Oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione, 10,11-dihydro-11-(1-methylpropyl)-8-(phenylmethyl)-, (8R,11S)- [ACD/Index Name]
protuboxepin A
1280192-19-9 [RN]
  • Miscellaneous
    • Chemical Class:

      An organic heterotricyclic compound that is 10,11-dihydro-6<element>H</element>-oxepino[2,3-<ital>d</ital>]pyrazino[1,2-<ital>a</ital>]pyrimidine-6,9(8<element>H</element>)-dione substituted by a ben zyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from <ital>Aspergillus</ital> species. ChEBI CHEBI:68055
      An organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. I t has been isolated from Aspergillus species. ChEBI CHEBI:68055

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 116.40
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.40
ACD/KOC (pH 7.4): 116.40
Polar Surface Area: 71 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 292.1±7.0 cm3

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