ChemSpider 2D Image | (1S,3'R,4'S,5'S,6'R)-5-Chloro-4-[1-(4-ethylphenyl)cyclopropyl]-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol | C24H27ClO6

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

  • Molecular FormulaC24H27ClO6
  • Average mass446.921 Da
  • Monoisotopic mass446.149628 Da
  • ChemSpider ID24630717

  • 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-4-[1-(4-ethylphenyl)cyclopropyl]-6'-(hydroxymethyl)-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-4-[1-(4-ethylphenyl)cyclopropyl]-6'-(hydroxymethyl)-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-4-[1-(4-éthylphényl)cyclopropyl]-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, 5-chloro-4-[1-(4-ethylphenyl)cyclopropyl]-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, (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: 625.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.1±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2158.47
ACD/KOC (pH 5.5): 8475.76
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2158.46
ACD/KOC (pH 7.4): 8475.73
Polar Surface Area: 99 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 303.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement