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Search term: ligstroside (Found by approved synonym)
ChemSpider 2D Image | Ligstroside | C25H32O12

Ligstroside

  • Molecular FormulaC25H32O12
  • Average mass524.514 Da
  • Monoisotopic mass524.189392 Da
  • ChemSpider ID22912948

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3E,4S)-3-Éthylidène-2-(β-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphényl)éthoxy]-2-oxoéthyl}-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(4-hydroxyphenyl)ethyl ester, (2S,3E,4S)- [ACD/Index Name]
35897-92-8 [RN]
Ligstroside
Methyl (2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3E,4S)-3-ethyliden-2-(β-D-glucopyranosyloxy)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
(-)-ligstroside
1239511-06-8 [RN]
BRD-K49137267-001-01-4
ligusroside
More...

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

83S9SA69C5 [DBID]
UNII:83S9SA69C5 [DBID]
  • Miscellaneous

    • Chemical Class:

      A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the correspondi ng 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. ChEBI CHEBI:149585

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

Density: 1.4±0.1 g/cm3
Boiling Point: 736.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 245.1±26.4 °C
Index of Refraction: 1.614
Molar Refractivity: 126.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.72
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.66
Polar Surface Area: 181 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 363.1±5.0 cm3

Click to predict properties on the Chemicalize site


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