ChemSpider 2D Image | (1S,3'R,4'S,5'S,6'R)-5-Chloro-6'-(hydroxymethyl)-6-(2-methoxy-3-methylbenzyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol | C22H25ClO7

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

  • Molecular FormulaC22H25ClO7
  • Average mass436.883 Da
  • Monoisotopic mass436.128876 Da
  • ChemSpider ID24632469

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3'R,4'S,5'S,6'R)-5-Chlor-6'-(hydroxymethyl)-6-(2-methoxy-3-methylbenzyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol [German] [ACD/IUPAC Name]
(1S,3'R,4'S,5'S,6'R)-5-Chloro-6'-(hydroxymethyl)-6-(2-methoxy-3-methylbenzyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol [ACD/IUPAC Name]
(1S,3'R,4'S,5'S,6'R)-5-Chloro-6'-(hydroxyméthyl)-6-(2-méthoxy-3-méthylbenzyl)-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, 5-chloro-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-6-[(2-methoxy-3-methylphenyl)methyl]-, (1S,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: 1.5±0.1 g/cm3
Boiling Point: 632.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 687.41
ACD/KOC (pH 5.5): 3736.64
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 687.41
ACD/KOC (pH 7.4): 3736.63
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 295.4±5.0 cm3

Click to predict properties on the Chemicalize site


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