ChemSpider 2D Image | 3-{[(2R,3aS,5aR,6R,9aR,9bS)-5a,9b-Dimethyl-7-methylene-2-(2-methyl-1-propen-1-yl)dodecahydronaphtho[2,1-b]furan-6-yl]methyl}-4-hydroxy-5,6-dimethyl-2H-pyran-2-one | C27H38O4

3-{[(2R,3aS,5aR,6R,9aR,9bS)-5a,9b-Dimethyl-7-methylene-2-(2-methyl-1-propen-1-yl)dodecahydronaphtho[2,1-b]furan-6-yl]methyl}-4-hydroxy-5,6-dimethyl-2H-pyran-2-one

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID24699332

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2H-Pyran-2-one, 3-[[(2R,3aS,5aR,6R,9aR,9bS)-dodecahydro-5a,9b-dimethyl-7-methylene-2-(2-methyl-1-propen-1-yl)naphtho[2,1-b]furan-6-yl]methyl]-4-hydroxy-5,6-dimethyl- [ACD/Index Name]
3-{[(2R,3aS,5aR,6R,9aR,9bS)-5a,9b-Dimethyl-7-methylen-2-(2-methyl-1-propen-1-yl)dodecahydronaphtho[2,1-b]furan-6-yl]methyl}-4-hydroxy-5,6-dimethyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-{[(2R,3aS,5aR,6R,9aR,9bS)-5a,9b-Dimethyl-7-methylene-2-(2-methyl-1-propen-1-yl)dodecahydronaphtho[2,1-b]furan-6-yl]methyl}-4-hydroxy-5,6-dimethyl-2H-pyran-2-one [ACD/IUPAC Name]
3-{[(2R,3aS,5aR,6R,9aR,9bS)-5a,9b-Diméthyl-7-méthylène-2-(2-méthyl-1-propén-1-yl)dodécahydronaphto[2,1-b]furan-6-yl]méthyl}-4-hydroxy-5,6-diméthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480488/
SUBGLUTINOL B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 525.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.0±6.0 kJ/mol
Flash Point: 167.3±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 27382.27
ACD/KOC (pH 5.5): 46584.15
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 1026.63
ACD/KOC (pH 7.4): 1746.55
Polar Surface Area: 56 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 379.6±5.0 cm3

Click to predict properties on the Chemicalize site


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