ChemSpider 2D Image | 2-[3-(1-Benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenyl 6-O-(methoxycarbonyl)-beta-D-glucopyranoside | C26H28O11

2-[3-(1-Benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenyl 6-O-(methoxycarbonyl)-β-D-glucopyranoside

  • Molecular FormulaC26H28O11
  • Average mass516.494 Da
  • Monoisotopic mass516.163147 Da
  • ChemSpider ID5293607

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Propanone, 3-(5-benzofuranyl)-1-[2-hydroxy-6-[[6-O-(methoxycarbonyl)-β-D-glucopyranosyl]oxy]-4-methylphenyl]- [ACD/Index Name]
2-[3-(1-Benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenyl 6-O-(methoxycarbonyl)-β-D-glucopyranoside [ACD/IUPAC Name]
2-[3-(1-Benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenyl-6-O-(methoxycarbonyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
209746-59-8 [RN]
6-O-(Méthoxycarbonyl)-β-D-glucopyranoside de 2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-méthylphényle [French] [ACD/IUPAC Name]
[(2R,3S,4S,5R,6S)-6-{2-[3-(1-Benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
209746-59-8 (T-1095)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL492958/
MFCD28404653
Untitled Document

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

94E730CSAF [DBID]
T-1095 [DBID]
RWJ-394718 [DBID]
UNII:94E730CSAF [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 732.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.2±3.0 kJ/mol
    Flash Point: 396.7±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 129.2±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.33
    ACD/KOC (pH 5.5): 999.01
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 58.84
    ACD/KOC (pH 7.4): 537.66
    Polar Surface Area: 165 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 362.2±3.0 cm3

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