ChemSpider 2D Image | viteagnusin I | C22H34O6

viteagnusin I

  • Molecular FormulaC22H34O6
  • Average mass394.502 Da
  • Monoisotopic mass394.235535 Da
  • ChemSpider ID30833879
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(1R,3R,4R,4aS,8aS)-4-Hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-3,4a,8,8-tetramethyldecahydro-1-naphthalenyl acetate [ACD/IUPAC Name]
(1R,3R,4R,4aS,8aS)-4-Hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-3,4a,8,8-tetramethyldecahydro-1-naphthalinyl-acetat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[2-[(1R,2R,4R,4aS,8aS)-4-(acetyloxy)decahydro-1-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]ethyl]-5-hydroxy- [ACD/Index Name]
Acétate de (1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)éthyl]-3,4a,8,8-tétraméthyldécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
viteagnusin I
(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91270

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 541.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 181.9±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.55
ACD/KOC (pH 5.5): 617.27
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.42
ACD/KOC (pH 7.4): 615.74
Polar Surface Area: 93 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 331.1±5.0 cm3

Click to predict properties on the Chemicalize site






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