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 3-methyl-2-butenoate | C31H42O9

(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 3-methyl-2-butenoate

  • Molecular FormulaC31H42O9
  • Average mass558.660 Da
  • Monoisotopic mass558.282898 Da
  • ChemSpider ID9424959

  • 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 3-methyl-2-butenoate [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-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (1aR,3aS,5S,7aS,7bR)-7b-[(S)-(acetyloxy)[6-(acetyloxy)-3,4-dihydroxy-2-methylphenyl]methyl]decahydro-1a,4,4,7a-tetramethylnaphth[1,2-b]oxiren-5-yl ester [ACD/Index Name]
3-Méthyl-2-buténoate 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: 634.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 196.4±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 146.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3899.30
ACD/KOC (pH 5.5): 12941.09
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3777.47
ACD/KOC (pH 7.4): 12536.77
Polar Surface Area: 132 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 444.5±5.0 cm3

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