ChemSpider 2D Image | 11-epi-chaetomugilin I | C22H27ClO5

11-epi-chaetomugilin I

  • Molecular FormulaC22H27ClO5
  • Average mass406.900 Da
  • Monoisotopic mass406.154694 Da
  • ChemSpider ID26606869

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(7S,8S)-5-Chlor-7-hydroxy-3-[(1E,3S,4R)-4-hydroxy-3-methyl-1-penten-1-yl]-7-methyl-8-[(3E)-3-methyl-2-oxo-3-penten-1-yl]-7,8-dihydro-6H-isochromen-6-on [German] [ACD/IUPAC Name]
(7S,8S)-5-Chloro-7-hydroxy-3-[(1E,3S,4R)-4-hydroxy-3-methyl-1-penten-1-yl]-7-methyl-8-[(3E)-3-methyl-2-oxo-3-penten-1-yl]-7,8-dihydro-6H-isochromen-6-one [ACD/IUPAC Name]
(7S,8S)-5-Chloro-7-hydroxy-3-[(1E,3S,4R)-4-hydroxy-3-méthyl-1-pentén-1-yl]-7-méthyl-8-[(3E)-3-méthyl-2-oxo-3-pentén-1-yl]-7,8-dihydro-6H-isochromén-6-one [French] [ACD/IUPAC Name]
11-epi-chaetomugilin I
6H-2-Benzopyran-6-one, 5-chloro-7,8-dihydro-7-hydroxy-3-[(1E,3S,4R)-4-hydroxy-3-methyl-1-penten-1-yl]-7-methyl-8-[(3E)-3-methyl-2-oxo-3-penten-1-yl]-, (7S,8S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1797232/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 304.1±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 108.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.27
ACD/KOC (pH 5.5): 289.27
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.26
ACD/KOC (pH 7.4): 289.23
Polar Surface Area: 84 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 326.4±5.0 cm3

Click to predict properties on the Chemicalize site


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