ChemSpider 2D Image | (1aR,3aS,5S,7aS,7bR)-7b-[(S)-Acetoxy(6-acetoxy-3,4-dihydroxy-2-methylphenyl)methyl]-1a,4,4,7a-tetramethyldecahydronaphtho[1,2-b]oxiren-5-yl acetate | C28H38O9

(1aR,3aS,5S,7aS,7bR)-7b-[(S)-Acetoxy(6-acetoxy-3,4-dihydroxy-2-methylphenyl)methyl]-1a,4,4,7a-tetramethyldecahydronaphtho[1,2-b]oxiren-5-yl acetate

  • Molecular FormulaC28H38O9
  • Average mass518.596 Da
  • Monoisotopic mass518.251587 Da
  • ChemSpider ID9504755

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aR,3aS,5S,7aS,7bR)-7b-[(S)-Acetoxy(6-acetoxy-3,4-dihydroxy-2-methylphenyl)methyl]-1a,4,4,7a-tetramethyldecahydronaphtho[1,2-b]oxiren-5-yl acetate [ACD/IUPAC Name]
(1aR,3aS,5S,7aS,7bR)-7b-[(S)-Acetoxy(6-acetoxy-3,4-dihydroxy-2-methylphenyl)methyl]-1a,4,4,7a-tetramethyldecahydronaphtho[1,2-b]oxiren-5-yl-acetat [German] [ACD/IUPAC Name]
1,2,4-Benzenetriol, 5-[(S)-(acetyloxy)[(1aR,3aS,5S,7aS,7bR)-5-(acetyloxy)octahydro-1a,4,4,7a-tetramethylnaphth[1,2-b]oxiren-7b(1aH)-yl]methyl]-6-methyl-, 4-acetate [ACD/Index Name]
Acétate de (1aR,3aS,5S,7aS,7bR)-7b-[(S)-acétoxy(6-acétoxy-3,4-dihydroxy-2-méthylphényl)méthyl]-1a,4,4,7a-tétraméthyldécahydronaphto[1,2-b]oxirén-5-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 190.4±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.69
ACD/KOC (pH 5.5): 2695.73
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.08
ACD/KOC (pH 7.4): 2611.50
Polar Surface Area: 132 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 403.1±5.0 cm3

Click to predict properties on the Chemicalize site


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