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)-2-methyl-2-oxiranecarboxylate | C19H22O7

(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)-2-methyl-2-oxiranecarboxylate

  • Molecular FormulaC19H22O7
  • Average mass362.374 Da
  • Monoisotopic mass362.136566 Da
  • ChemSpider ID23326731

  • 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)-2-methyl-2-oxiranecarboxylate [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 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)-2-methyloxirane-2-carboxylate
[(3aR,4S,6aR,8R,9S,9aR,9bR)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl](2S)-2-methyloxirane-2-carboxylate
11024-67-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485807/
repin [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 203.6±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.46
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.46
Polar Surface Area: 98 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 257.7±5.0 cm3

Click to predict properties on the Chemicalize site


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