ChemSpider 2D Image | 2,2'-{[3,4-Bis(3,4-dihydroxyphenyl)-1,2-cyclobutanediyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propanoic acid] | C36H32O16

2,2'-{[3,4-Bis(3,4-dihydroxyphenyl)-1,2-cyclobutanediyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propanoic acid]

  • Molecular FormulaC36H32O16
  • Average mass720.630 Da
  • Monoisotopic mass720.169006 Da
  • ChemSpider ID23551155

More details:

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

1,2-Cyclobutanedicarboxylic acid, 3,4-bis(3,4-dihydroxyphenyl)-, bis[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester [ACD/Index Name]
2,2'-{[3,4-Bis(3,4-dihydroxyphenyl)-1,2-cyclobutandiyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propansäure] [German] [ACD/IUPAC Name]
2,2'-{[3,4-Bis(3,4-dihydroxyphenyl)-1,2-cyclobutanediyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propanoic acid] [ACD/IUPAC Name]
Acide 2,2'-{[3,4-bis(3,4-dihydroxyphényl)-1,2-cyclobutanediyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphényl)propanoïque] [French] [ACD/IUPAC Name]
(+)-Sagerinic acid
2-[(2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutyl)carbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
Sagerinic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1064.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.3±3.0 kJ/mol
Flash Point: 335.5±27.8 °C
Index of Refraction: 1.727
Molar Refractivity: 174.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 289 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 97.7±3.0 dyne/cm
Molar Volume: 439.4±3.0 cm3

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