ChemSpider 2D Image | Methyl (1R,3R,4R,4aS,8R,8aS)-1-hydroxy-3-methoxy-8-methyl-6-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-4-carboxylate | C12H18O7

Methyl (1R,3R,4R,4aS,8R,8aS)-1-hydroxy-3-methoxy-8-methyl-6-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-4-carboxylate

  • Molecular FormulaC12H18O7
  • Average mass274.267 Da
  • Monoisotopic mass274.105255 Da
  • ChemSpider ID88298781

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3R,4R,4aS,8R,8aS)-1-Hydroxy-3-méthoxy-8-méthyl-6-oxohexahydro-1H,3H-pyrano[3,4-c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H,3H-Pyrano[3,4-c]pyran-4-carboxylic acid, hexahydro-1-hydroxy-3-methoxy-8-methyl-6-oxo-, methyl ester, (1R,3R,4R,4aS,8R,8aS)- [ACD/Index Name]
Methyl (1R,3R,4R,4aS,8R,8aS)-1-hydroxy-3-methoxy-8-methyl-6-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1R,3R,4R,4aS,8R,8aS)-1-hydroxy-3-methoxy-8-methyl-6-oxohexahydro-1H,3H-pyrano[3,4-c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
61229-34-3 [RN]
xylomollin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±6.0 kJ/mol
Flash Point: 164.1±22.2 °C
Index of Refraction: 1.505
Molar Refractivity: 62.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.91
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.91
Polar Surface Area: 91 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 209.5±5.0 cm3

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