ChemSpider 2D Image | Methyl (1S,4aR,5R,7S,7aS)-7-acetoxy-1-(beta-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C28H34O14

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

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID28424448

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aR,5R,7S,7aS)-7-Acétoxy-1-(β-D-glucopyranosyloxy)-4a-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]
1246012-25-8 [RN]
Cyclopenta[c]pyran-4-carboxylic acid, 7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester, (1S,4aR,5R,7S,7a S)- [ACD/Index Name]
Methyl (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]cyclopenta[c]pyran-4-carboxylate
Methyl (1S,4aR,5R,7S,7aS)-7-acetoxy-1-(β-D-glucopyranosyloxy)-4a-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,4aR,5R,7S,7aS)-7-acetoxy-1-(β-D-glucopyranosyloxy)-4a-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]
[1246012-25-8] [RN]
6-O-trans-Cinnamoylphlorigidoside B
methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-5-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
MFCD20260673

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

Density: 1.5±0.1 g/cm3
Boiling Point: 759.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 246.2±26.4 °C
Index of Refraction: 1.625
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.68
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.66
Polar Surface Area: 208 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 397.2±5.0 cm3

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