ChemSpider 2D Image | Aloeresin A | C28H28O11

Aloeresin A

  • Molecular FormulaC28H28O11
  • Average mass540.515 Da
  • Monoisotopic mass540.163147 Da
  • ChemSpider ID4476473
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S)-1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-chromen-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[7-hydroxy-5-méthyl-4-oxo-2-(2-oxopropyl)-4H-chromén-8-yl]-2-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-D-glucitol [French] [ACD/IUPAC Name]
74545-79-2 [RN]
Aloeresin A
D-Glucitol, 1,5-anhydro-1-C-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-1-benzopyran-8-yl]-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-, (1S)- [ACD/Index Name]
(E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-2-(2-acetonyl-7-hydroxy-4-keto-5-methyl-chromen-8-yl)-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2S,3R,4S,5S,6R)-2-(2-acetonyl-7-hydroxy-5-methyl-4-oxo-8-chromenyl)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl] ester
[(2S,3R,4S,5S,6R)-2-(2-acetonyl-7-hydroxy-5-methyl-4-oxo-chromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

73899319HU [DBID]
UNII:73899319HU [DBID]
UNII-73899319HU [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 768.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 255.1±26.4 °C
Index of Refraction: 1.680
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.84
ACD/KOC (pH 5.5): 210.12
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 24.32
Polar Surface Area: 180 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 83.6±5.0 dyne/cm
Molar Volume: 355.1±5.0 cm3

Click to predict properties on the Chemicalize site






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