Found 1 result

Search term: 160728 (Found by CSID)
ChemSpider 2D Image | (2S)-2-{3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one | C35H30O11

(2S)-2-{3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC35H30O11
  • Average mass626.606 Da
  • Monoisotopic mass626.178833 Da
  • ChemSpider ID160728

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-[3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
(2S)-2-{3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-2-{3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-2-{3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphényl)-3-méthyl-2-cyclohexén-1-yl]-2,4-dihydroxyphényl}-5,7-dihydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
(2S)-2-{3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)- [ACD/Index Name]
88524-65-6 [RN]
(2S)-2-{3-[(1S,5R,6S)-6-(2,4-DIHYDROXYBENZOYL)-5-(2,4-DIHYDROXYPHENYL)-3-METHYLCYCLOHEX-2-EN-1-YL]-2,4-DIHYDROXYPHENYL}-5,7-DIHYDROXY-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
CHEMBL377937
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL377937/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 969.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.1±3.0 kJ/mol
Flash Point: 313.5±27.8 °C
Index of Refraction: 1.734
Molar Refractivity: 163.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18550.41
ACD/KOC (pH 5.5): 39177.80
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 3684.98
ACD/KOC (pH 7.4): 7782.54
Polar Surface Area: 205 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 82.1±3.0 dyne/cm
Molar Volume: 409.1±3.0 cm3

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