ChemSpider 2D Image | Methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate | C27H28O14

Methyl (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

  • Molecular FormulaC27H28O14
  • Average mass576.503 Da
  • Monoisotopic mass576.147888 Da
  • ChemSpider ID9379028

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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Methyl (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-4'-(4-hydroxy-3-methoxybenzoyl)-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'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-, methyl ester, (1S,4aS,7R,7aS)- [ACD/Index Name]
Dehydromethoxygaertneroside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 892.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.9±3.0 kJ/mol
Flash Point: 298.1±27.8 °C
Index of Refraction: 1.677
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -4.07
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 86.9±5.0 dyne/cm
Molar Volume: 354.2±5.0 cm3

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