ChemSpider 2D Image | (1S,4aS,7R,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-carboxylic acid | C20H24O12

(1S,4aS,7R,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-carboxylic acid

  • Molecular FormulaC20H24O12
  • Average mass456.397 Da
  • Monoisotopic mass456.126770 Da
  • ChemSpider ID23340010

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,7R,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-carboxylic acid [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-, (1S,4aS,7R,7aS)- [ACD/Index Name]
(1R,3aS,7S,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,7a-dihydro-3aH,5'H-spiro[cyclopenta[c]pyran-1,2'-furan]-4-carboxylic acid
[132586-69-7] [RN]
[511-89-7] [RN]
132586-69-7 [RN]
15-demethylplumieride
511-89-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464702/
MFCD13186914
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 815.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 134.9±6.0 kJ/mol
Flash Point: 287.9±27.8 °C
Index of Refraction: 1.680
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -4.00
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 94.0±5.0 dyne/cm
Molar Volume: 269.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement