ChemSpider 2D Image | Methyl (1R,4aS,7aS)-7-(acetoxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C13H16O6

Methyl (1R,4aS,7aS)-7-(acetoxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC13H16O6
  • Average mass268.263 Da
  • Monoisotopic mass268.094696 Da
  • ChemSpider ID23339649

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4aS,7aS)-7-(Acétoxyméthyl)-1-hydroxy-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1,4a,5,7a-tetrahydro-1-hydroxy-, methyl ester, (1R,4aS,7aS)- [ACD/Index Name]
Methyl (1R,4aS,7aS)-7-(acetoxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1R,4aS,7aS)-7-(acetoxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
10-Acetyl genipin
62218-51-3 [RN]
genipin 10-acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449456/
methyl (1R,4aS,7aS)-7-[(acetyloxy)methyl]-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±6.0 kJ/mol
Flash Point: 153.6±22.2 °C
Index of Refraction: 1.532
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 60.31
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 60.31
Polar Surface Area: 82 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 206.5±3.0 cm3

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