ChemSpider 2D Image | (3S,3aR,5aR,6R,7R,10aR)-3,6,7-Trihydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3a,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]inden-2(3H)-one | C20H30O5

(3S,3aR,5aR,6R,7R,10aR)-3,6,7-Trihydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3a,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]inden-2(3H)-one

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID78441185

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,3aR,5aR,6R,7R,10aR)-3,6,7-Trihydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3a,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]inden-2(3H)-on [German] [ACD/IUPAC Name]
(3S,3aR,5aR,6R,7R,10aR)-3,6,7-Trihydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3a,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]inden-2(3H)-one [ACD/IUPAC Name]
(3S,3aR,5aR,6R,7R,10aR)-3,6,7-Trihydroxy-8-(hydroxyméthyl)-1-isopropyl-3a,5a-diméthyl-3a,4,5,5a,6,7,10,10a-octahydrocyclohepta[e]indén-2(3H)-one [French] [ACD/IUPAC Name]
Cyclohept[e]inden-2(3H)-one, 3a,4,5,5a,6,7,10,10a-octahydro-3,6,7-trihydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-(1-methylethyl)-, (3S,3aR,5aR,6R,7R,10aR)- [ACD/Index Name]
Cyathin W

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 299.1±26.6 °C
Index of Refraction: 1.591
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.69
ACD/KOC (pH 5.5): 249.69
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.69
ACD/KOC (pH 7.4): 249.68
Polar Surface Area: 98 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 277.7±5.0 cm3

Click to predict properties on the Chemicalize site


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