ChemSpider 2D Image | Methyl (1S,4aS,5S,6R,7S,7aR)-1-(beta-D-gulopyranosyloxy)-6-hydroxy-7-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C26H32O12

Methyl (1S,4aS,5S,6R,7S,7aR)-1-(β-D-gulopyranosyloxy)-6-hydroxy-7-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC26H32O12
  • Average mass536.525 Da
  • Monoisotopic mass536.189392 Da
  • ChemSpider ID552692

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,4aS,5S,6R,7S,7aR)-1-(β-D-Gulopyranosyloxy)-6-hydroxy-7-méthyl-5-{[(2E)-3-phényl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-gulopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-5-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester, (1S,4aS,5S,6R,7S,7aR)- [ACD/Index Name]
Methyl (1S,4aS,5S,6R,7S,7aR)-1-(β-D-gulopyranosyloxy)-6-hydroxy-7-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,5S,6R,7S,7aR)-1-(β-D-gulopyranosyloxy)-6-hydroxy-7-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
6-Cinnamoyl-5-deoxypulchelloside I
6-Hydroxy-7-methyl-5-(3-phenyl-acryloyloxy)-1-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester
caudatoside A
cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-5-[[(2E)-1-oxo-3-phenyl-2-propenyl]oxy]-, methyl ester, (1S,4aS,5S,6R,7S,7aR)-
methyl rel-(1R,4aR,5R,6S,7R,7aS)-1-(hexopyranosyloxy)-6-hydroxy-7-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 740.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 246.0±26.4 °C
Index of Refraction: 1.629
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.59
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.59
Polar Surface Area: 181 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 363.4±5.0 cm3

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