ChemSpider 2D Image | (3aR,4S,6aR,8S,9R,9aS,9bS)-8-Hydroxy-3,6-bis(methylene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate | C19H23ClO7

(3aR,4S,6aR,8S,9R,9aS,9bS)-8-Hydroxy-3,6-bis(methylene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate

  • Molecular FormulaC19H23ClO7
  • Average mass398.835 Da
  • Monoisotopic mass398.113220 Da
  • ChemSpider ID23326732

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3aR,4S,6aR,8S,9R,9aS,9bS)-8-Hydroxy-3,6-bis(methylene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate [ACD/IUPAC Name]
41787-75-1 [RN]
Propanoic acid, 3-chloro-2-hydroxy-2-methyl-, (3aR,4S,6aR,8S,9R,9aS,9bS)-decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro[azuleno[4,5-b]furan-9(2H),2'-oxiran]-4-yl ester, (2S)- [ACD/Index Name]
(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate
Chlorohyssopifolin C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL520522/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 330.3±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 58.25
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 58.24
Polar Surface Area: 106 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 279.1±5.0 cm3

Click to predict properties on the Chemicalize site


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