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

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

  • Molecular FormulaC26H32O12
  • Average mass536.525 Da
  • Monoisotopic mass536.189392 Da
  • ChemSpider ID28424380

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,7S,7aS)-7-Hydroxy-1-({4-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-[[4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-7-methyl-, methyl ester, (1S,4aS,7S,7aS)- [ACD/Index Name]
Methyl (1S,4aS,7S,7aS)-7-hydroxy-1-({4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,7S,7aS)-7-hydroxy-1-({4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
[1246012-27-0] [RN]
1246012-27-0 [RN]
4-o-trans-p-coumaroylmussaenoside
4'-O-trans-p-Coumaroylmussaenoside
methyl (1S,4aS,7S,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
MFCD20274921

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 748.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.5±3.0 kJ/mol
    Flash Point: 248.8±26.4 °C
    Index of Refraction: 1.634
    Molar Refractivity: 129.3±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 5
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 4.50
    ACD/KOC (pH 5.5): 102.08
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.47
    ACD/KOC (pH 7.4): 101.54
    Polar Surface Area: 181 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 74.8±5.0 dyne/cm
    Molar Volume: 361.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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