ChemSpider 2D Image | (3aS,5aR,6R,8aS)-6-[(2R,3E)-5,6-Dihydroxy-5,6-dimethyl-3-hepten-2-yl]-8a-hydroxy-5a-methyl-3a,4,5,5a,6,7,8,8a-octahydro-2H-indeno[5,4-b]furan-2-one | C21H32O5

(3aS,5aR,6R,8aS)-6-[(2R,3E)-5,6-Dihydroxy-5,6-dimethyl-3-hepten-2-yl]-8a-hydroxy-5a-methyl-3a,4,5,5a,6,7,8,8a-octahydro-2H-indeno[5,4-b]furan-2-one

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID78436750

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3aS,5aR,6R,8aS)-6-[(2R,3E)-5,6-Dihydroxy-5,6-dimethyl-3-hepten-2-yl]-8a-hydroxy-5a-methyl-3a,4,5,5a,6,7,8,8a-octahydro-2H-indeno[5,4-b]furan-2-on [German] [ACD/IUPAC Name]
(3aS,5aR,6R,8aS)-6-[(2R,3E)-5,6-Dihydroxy-5,6-dimethyl-3-hepten-2-yl]-8a-hydroxy-5a-methyl-3a,4,5,5a,6,7,8,8a-octahydro-2H-indeno[5,4-b]furan-2-one [ACD/IUPAC Name]
(3aS,5aR,6R,8aS)-6-[(2R,3E)-5,6-Dihydroxy-5,6-diméthyl-3-heptén-2-yl]-8a-hydroxy-5a-méthyl-3a,4,5,5a,6,7,8,8a-octahydro-2H-indéno[5,4-b]furan-2-one [French] [ACD/IUPAC Name]
2H-Indeno[5,4-b]furan-2-one, 6-[(1R,2E)-4,5-dihydroxy-1,4,5-trimethyl-2-hexen-1-yl]-3a,4,5,5a,6,7,8,8a-octahydro-8a-hydroxy-5a-methyl-, (3aS,5aR,6R,8aS)- [ACD/Index Name]
Phellinignincisterol B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 197.3±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.16
ACD/KOC (pH 5.5): 288.08
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.16
ACD/KOC (pH 7.4): 288.08
Polar Surface Area: 87 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 302.5±5.0 cm3

Click to predict properties on the Chemicalize site


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