ChemSpider 2D Image | CHLOROHYDROASPYRONE B | C9H13ClO4

CHLOROHYDROASPYRONE B

  • Molecular FormulaC9H13ClO4
  • Average mass220.650 Da
  • Monoisotopic mass220.050232 Da
  • ChemSpider ID24706475

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,6R)-3-[(1S,2S)-2-Chlor-1-hydroxypropyl]-5-hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(5S,6R)-3-[(1S,2S)-2-Chloro-1-hydroxypropyl]-5-hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(5S,6R)-3-[(1S,2S)-2-Chloro-1-hydroxypropyl]-5-hydroxy-6-méthyl-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 3-[(1S,2S)-2-chloro-1-hydroxypropyl]-5,6-dihydro-5-hydroxy-6-methyl-, (5S,6R)- [ACD/Index Name]
CHLOROHYDROASPYRONE B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL496283/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±6.0 kJ/mol
Flash Point: 216.1±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.40
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.39
Polar Surface Area: 67 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 163.6±3.0 cm3

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