ChemSpider 2D Image | (1R,2R,3R)-2,6,7-Trihydroxy-3-methyl-4,11-dioxo-2,3,4,11-tetrahydro-1H-benzo[a]fluoren-1-yl 2-methylpropanoate | C22H20O7

(1R,2R,3R)-2,6,7-Trihydroxy-3-methyl-4,11-dioxo-2,3,4,11-tetrahydro-1H-benzo[a]fluoren-1-yl 2-methylpropanoate

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID28644194

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R,3R)-2,6,7-Trihydroxy-3-methyl-4,11-dioxo-2,3,4,11-tetrahydro-1H-benzo[a]fluoren-1-yl 2-methylpropanoate [ACD/IUPAC Name]
(1R,2R,3R)-2,6,7-Trihydroxy-3-methyl-4,11-dioxo-2,3,4,11-tetrahydro-1H-benzo[a]fluoren-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1R,2R,3R)-2,6,7-trihydroxy-3-méthyl-4,11-dioxo-2,3,4,11-tétrahydro-1H-benzo[a]fluorén-1-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1R,2R,3R)-2,3,4,11-tetrahydro-2,6,7-trihydroxy-3-methyl-4,11-dioxo-1H-benzo[a]fluoren-1-yl ester [ACD/Index Name]
fluostatin I

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

Density: 1.5±0.1 g/cm3
Boiling Point: 639.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 227.0±25.0 °C
Index of Refraction: 1.683
Molar Refractivity: 100.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.17
ACD/KOC (pH 5.5): 776.58
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 28.33
ACD/KOC (pH 7.4): 285.07
Polar Surface Area: 121 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 78.4±5.0 dyne/cm
Molar Volume: 264.5±5.0 cm3

Click to predict properties on the Chemicalize site


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