ChemSpider 2D Image | (2S)-1-[3,5-Bis(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-2,4,6-trihydroxyphenyl]-2-methyl-1-butanone | C37H46O12

(2S)-1-[3,5-Bis(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-2,4,6-trihydroxyphenyl]-2-methyl-1-butanone

  • Molecular FormulaC37H46O12
  • Average mass682.754 Da
  • Monoisotopic mass682.298950 Da
  • ChemSpider ID168341
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1-[3,5-Bis(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-2,4,6-trihydroxyphenyl]-2-methyl-1-butanon [German] [ACD/IUPAC Name]
(2S)-1-[3,5-Bis(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-2,4,6-trihydroxyphenyl]-2-methyl-1-butanone [ACD/IUPAC Name]
(2S)-1-[3,5-Bis(3-butyryl-2,6-dihydroxy-4-méthoxy-5-méthylbenzyl)-2,4,6-trihydroxyphényl]-2-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-(3,5-bis((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-2,4,6-trihydroxyphenyl)-2-methyl-, (S)-
1-Butanone, 1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methyl-, (2S)- [ACD/Index Name]
(2S)-1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one
(2S)-1-{3,5-BIS[(3-BUTANOYL-2,6-DIHYDROXY-4-METHOXY-5-METHYLPHENYL)METHYL]-2,4,6-TRIHYDROXYPHENYL}-2-METHYLBUTAN-1-ONE
(S)-1,1'-(((2,4,6-trihydroxy-5-(2-methylbutanoyl)-1,3-phenylene)bis(methylene))bis(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene))bis(butan-1-one)
[55576-66-4]
1-Butanone,1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methyl-,(2S)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 922.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.8±3.0 kJ/mol
Flash Point: 284.4±27.8 °C
Index of Refraction: 1.612
Molar Refractivity: 183.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 10.45
ACD/LogD (pH 5.5): 9.24
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2475595.25
ACD/LogD (pH 7.4): 8.18
ACD/BCF (pH 7.4): 528931.19
ACD/KOC (pH 7.4): 213625.34
Polar Surface Area: 211 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 528.3±3.0 cm3

Click to predict properties on the Chemicalize site






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