ChemSpider 2D Image | (5aR,8S)-8-Benzyl-11-isopropyl-5a-(3-methyl-2-oxobutoxy)-5a,10-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione | C26H29N3O5

(5aR,8S)-8-Benzyl-11-isopropyl-5a-(3-methyl-2-oxobutoxy)-5a,10-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione

  • Molecular FormulaC26H29N3O5
  • Average mass463.526 Da
  • Monoisotopic mass463.210724 Da
  • ChemSpider ID35517036

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5aR,8S)-8-Benzyl-11-isopropyl-5a-(3-methyl-2-oxobutoxy)-5a,10-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidin-6,9(8H)-dion [German] [ACD/IUPAC Name]
(5aR,8S)-8-Benzyl-11-isopropyl-5a-(3-methyl-2-oxobutoxy)-5a,10-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione [ACD/IUPAC Name]
(5aR,8S)-8-Benzyl-11-isopropyl-5a-(3-méthyl-2-oxobutoxy)-5a,10-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, 5a,10-dihydro-11-(1-methylethyl)-5a-(3-methyl-2-oxobutoxy)-8-(phenylmethyl)-, (5aR,8S)- [ACD/Index Name]
varioloid A

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: 1.618
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.23
ACD/KOC (pH 5.5): 532.80
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.07
ACD/KOC (pH 7.4): 530.89
Polar Surface Area: 97 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 363.6±7.0 cm3

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