ChemSpider 2D Image | (2S,3S,3aR,5aR,6R,7R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-2,3,6,7-tetrol | C20H32O5

(2S,3S,3aR,5aR,6R,7R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-2,3,6,7-tetrol

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID78441301

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3S,3aR,5aR,6R,7R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]inden-2,3,6,7-tetrol [German] [ACD/IUPAC Name]
(2S,3S,3aR,5aR,6R,7R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-2,3,6,7-tetrol [ACD/IUPAC Name]
(2S,3S,3aR,5aR,6R,7R,10aR)-8-(Hydroxyméthyl)-1-isopropyl-3a,5a-diméthyl-2,3,3a,4,5,5a,6,7,10,10a-décahydrocyclohepta[e]indène-2,3,6,7-tétrol [French] [ACD/IUPAC Name]
Cyclohept[e]indene-2,3,6,7-tetrol, 2,3,3a,4,5,5a,6,7,10,10a-decahydro-8-(hydroxymethyl)-3a,5a-dimethyl-1-(1-methylethyl)-, (2S,3S,3aR,5aR,6R,7R,10aR)- [ACD/Index Name]
Cyathin V

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 237.3±24.7 °C
Index of Refraction: 1.599
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.55
ACD/KOC (pH 5.5): 333.96
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.55
ACD/KOC (pH 7.4): 333.96
Polar Surface Area: 101 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 278.7±5.0 cm3

Click to predict properties on the Chemicalize site


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