ChemSpider 2D Image | (2R,3aS,4S,5R,6E,7aS)-4-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-methyl-2-buten-1-ylidene)hexahydro-1-benzofuran-3a,5(4H)-diol | C16H25ClO4

(2R,3aS,4S,5R,6E,7aS)-4-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-methyl-2-buten-1-ylidene)hexahydro-1-benzofuran-3a,5(4H)-diol

  • Molecular FormulaC16H25ClO4
  • Average mass316.820 Da
  • Monoisotopic mass316.144135 Da
  • ChemSpider ID35516906

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3aS,4S,5R,6E,7aS)-4-Chlor-2-(2-hydroxy-2-propanyl)-6-(3-methyl-2-buten-1-yliden)hexahydro-1-benzofuran-3a,5(4H)-diol [German] [ACD/IUPAC Name]
(2R,3aS,4S,5R,6E,7aS)-4-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-methyl-2-buten-1-ylidene)hexahydro-1-benzofuran-3a,5(4H)-diol [ACD/IUPAC Name]
(2R,3aS,4S,5R,6E,7aS)-4-Chloro-2-(2-hydroxy-2-propanyl)-6-(3-méthyl-2-butén-1-ylidène)hexahydro-1-benzofurane-3a,5(4H)-diol [French] [ACD/IUPAC Name]
3a,5(4H)-Benzofurandiol, 4-chlorohexahydro-2-(1-hydroxy-1-methylethyl)-6-(3-methyl-2-buten-1-ylidene)-, (2R,3aS,4S,5R,6E,7aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 253.6±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.40
ACD/KOC (pH 5.5): 311.86
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.40
ACD/KOC (pH 7.4): 311.86
Polar Surface Area: 70 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 254.3±5.0 cm3

Click to predict properties on the Chemicalize site


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