ChemSpider 2D Image | (1R,3'R,4'S,5'S,6'R)-6-(4-Ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol | C22H26O6

(1R,3'R,4'S,5'S,6'R)-6-(4-Ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID110449662

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3'R,4'S,5'S,6'R)-6-(4-Ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol [German] [ACD/IUPAC Name]
(1R,3'R,4'S,5'S,6'R)-6-(4-Ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol [ACD/IUPAC Name]
(1R,3'R,4'S,5'S,6'R)-6-(4-Éthylbenzyl)-6'-(hydroxyméthyl)-3',4',5',6'-tétrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol [French] [ACD/IUPAC Name]
Spiro[isobenzofuran-1(3H),2'-[2H]pyran]-3',4',5'-triol, 6-[(4-ethylphenyl)methyl]-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, (1R,3'R,4'S,5'S,6'R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 607.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 321.2±31.5 °C
Index of Refraction: 1.661
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.55
ACD/KOC (pH 5.5): 2646.50
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 424.54
ACD/KOC (pH 7.4): 2646.49
Polar Surface Area: 99 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 279.1±5.0 cm3

Click to predict properties on the Chemicalize site


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