ChemSpider 2D Image | (2R,3aS,4R,5R,7aS)-3a-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol | C16H21ClO4

(2R,3aS,4R,5R,7aS)-3a-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol

  • Molecular FormulaC16H21ClO4
  • Average mass312.789 Da
  • Monoisotopic mass312.112823 Da
  • ChemSpider ID35516908

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3aS,4R,5R,7aS)-3a-Chlor-2-(2-hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-in-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol [German] [ACD/IUPAC Name]
(2R,3aS,4R,5R,7aS)-3a-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofuran-4,5-diol [ACD/IUPAC Name]
(2R,3aS,4R,5R,7aS)-3a-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-méthyl-3-butén-1-yn-1-yl)-2,3,3a,4,5,7a-hexahydro-1-benzofurane-4,5-diol [French] [ACD/IUPAC Name]
4,5-Benzofurandiol, 3a-chloro-2,3,3a,4,5,7a-hexahydro-2-(1-hydroxy-1-methylethyl)-6-(3-methyl-3-buten-1-yn-1-yl)-, (2R,3aS,4R,5R,7aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 86.0±6.0 kJ/mol
Flash Point: 245.0±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.60
ACD/KOC (pH 5.5): 303.50
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.60
ACD/KOC (pH 7.4): 303.49
Polar Surface Area: 70 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 239.6±5.0 cm3

Click to predict properties on the Chemicalize site


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