ChemSpider 2D Image | METHYL ALOESINYL CINNAMATE | C29H32O10

METHYL ALOESINYL CINNAMATE

  • Molecular FormulaC29H32O10
  • Average mass540.558 Da
  • Monoisotopic mass540.199524 Da
  • ChemSpider ID8134548

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-chromen-8-yl}-2-O-[(2E)-3-phenyl-2-propenoyl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-chromen-8-yl}-2-O-[(2E)-3-phenyl-2-propenoyl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-méthoxy-5-méthyl-4-oxo-4H-chromén-8-yl}-2-O-[(2E)-3-phényl-2-propenoyl]-D-glucitol [French] [ACD/IUPAC Name]
175413-23-7 [RN]
D-Glucitol, 1,5-anhydro-1-C-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-1-benzopyran-8-yl]-2-O-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-, (1S)- [ACD/Index Name]
METHYL ALOESINYL CINNAMATE
(1S)-1,5-anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-chromen-8-yl}-2-O-[(2E)-3-phenylprop-2-enoyl]-D-glucitol
8-[C-β-D-[2-O-(E)-cinnamoyl]glucopyranosyl]-2-[(R)-2-hydroxypropyl]-7-methoxy-5-methylchromone
Aloe C-glucosylchromone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517930/

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

9611Y0JY0W [DBID]
UNII:9611Y0JY0W [DBID]
UNII-9611Y0JY0W [DBID]
  • Miscellaneous

    • Chemical Class:

      A <element>C</element>-glycosyl compound consisting of 2-[(2<stereo>R</stereo>)-2-hydroxypropyl]-7-methoxy-5-methyl-4<element>H</element>-chromen-4-one substituted by a <stereo>beta</stereo>-<stereo>D </stereo>-[2-<element>O</element>-(<stereo>E</stereo>)-cinnamoyl]glucopyranosyl residue at position 8 via a <element>C</element>-glycosidic linkage. It is isolated from the leaves of <ital>Aloe barbad ensis</ital> and exhibits anti-inflammatory activity. ChEBI CHEBI:65388
      A C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D; -[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic li nkage. It is isolated from the leaves of Aloe barbad; ensis and exhibits anti-inflammatory activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65388
      A C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic link age. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. ChEBI CHEBI:65388

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

Density: 1.4±0.1 g/cm3
Boiling Point: 763.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 250.7±26.4 °C
Index of Refraction: 1.643
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.06
ACD/KOC (pH 5.5): 416.45
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 32.06
ACD/KOC (pH 7.4): 416.44
Polar Surface Area: 152 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 384.2±5.0 cm3

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