ChemSpider 2D Image | (2E)-1-{3-[(1S,5S,6R)-6-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one | C40H38O9

(2E)-1-{3-[(1S,5S,6R)-6-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC40H38O9
  • Average mass662.724 Da
  • Monoisotopic mass662.251587 Da
  • ChemSpider ID24635360
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2E)-1-{3-[(1S,5S,6R)-6-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-{3-[(1S,5S,6R)-6-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-{3-[(1S,5S,6R)-6-[3,5-Dihydroxy-4-(3-méthyl-2-butén-1-yl)benzoyl]-5-(2,4-dihydroxyphényl)-3-méthyl-2-cyclohexén-1-yl]-2,4-dihydroxyphényl}-3-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 915.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.6±3.0 kJ/mol
Flash Point: 521.0±30.8 °C
Index of Refraction: 1.696
Molar Refractivity: 187.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.98
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 147443.41
ACD/KOC (pH 5.5): 173545.66
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 65567.41
ACD/KOC (pH 7.4): 77174.97
Polar Surface Area: 176 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 488.3±3.0 cm3

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