ChemSpider 2D Image | (4aS,5R,7S,7aR)-4a,5,7-Trihydroxy-7-methylhexahydrocyclopenta[c]pyran-3(1H)-one | C9H14O5

(4aS,5R,7S,7aR)-4a,5,7-Trihydroxy-7-methylhexahydrocyclopenta[c]pyran-3(1H)-one

  • Molecular FormulaC9H14O5
  • Average mass202.204 Da
  • Monoisotopic mass202.084122 Da
  • ChemSpider ID28283761

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4aS,5R,7S,7aR)-4a,5,7-Trihydroxy-7-methylhexahydrocyclopenta[c]pyran-3(1H)-on [German] [ACD/IUPAC Name]
(4aS,5R,7S,7aR)-4a,5,7-Trihydroxy-7-methylhexahydrocyclopenta[c]pyran-3(1H)-one [ACD/IUPAC Name]
(4aS,5R,7S,7aR)-4a,5,7-Trihydroxy-7-méthylhexahydrocyclopenta[c]pyran-3(1H)-one [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-3(1H)-one, hexahydro-4a,5,7-trihydroxy-7-methyl-, (4aS,5R,7S,7aR)- [ACD/Index Name]
[919769-83-8] [RN]
919769-83-8 [RN]
buergerinin B
MFCD23103732

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

Density: 1.5±0.1 g/cm3
Boiling Point: 404.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.8±6.0 kJ/mol
Flash Point: 165.4±22.2 °C
Index of Refraction: 1.611
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.78
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.78
Polar Surface Area: 87 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 80.5±3.0 dyne/cm
Molar Volume: 132.4±3.0 cm3

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