ChemSpider 2D Image | Methyl (1S,4aS,7S,7aS)-1-(beta-D-glucopyranosyloxy)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate | C21H26O12

Methyl (1S,4aS,7S,7aS)-1-(β-D-glucopyranosyloxy)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

  • Molecular FormulaC21H26O12
  • Average mass470.424 Da
  • Monoisotopic mass470.142426 Da
  • ChemSpider ID22943431

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

Methyl (1S,4aS,7S,7aS)-1-(β-D-glucopyranosyloxy)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate [ACD/IUPAC Name]
Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-4a,7a-dihydro-4'-[(1S)-1-hydroxyethyl]-5'-oxo-, methyl ester, (1S,4aS,7S,7aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 771.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.0±6.0 kJ/mol
Flash Point: 269.2±26.4 °C
Index of Refraction: 1.645
Molar Refractivity: 106.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -4.23
ACD/LogD (pH 5.5): -3.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 294.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement