ChemSpider 2D Image | [8-(3-Ethoxy-4-hydroxyphenyl)-2,5,7-trioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]acetic acid | C18H16N2O7S2

[8-(3-Ethoxy-4-hydroxyphenyl)-2,5,7-trioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]acetic acid

  • Molecular FormulaC18H16N2O7S2
  • Average mass436.459 Da
  • Monoisotopic mass436.039886 Da
  • ChemSpider ID23385985

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

[8-(3-Ethoxy-4-hydroxyphenyl)-2,5,7-trioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]acetic acid [ACD/IUPAC Name]
[8-(3-Ethoxy-4-hydroxyphenyl)-2,5,7-trioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [8-(3-éthoxy-4-hydroxyphényl)-2,5,7-trioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]acétique [French] [ACD/IUPAC Name]
Pyrrolo[3',4':5,6]thiopyrano[2,3-d]thiazole-6(2H)-acetic acid, 8-(3-ethoxy-4-hydroxyphenyl)-3,4a,5,7,7a,8-hexahydro-2,5,7-trioxo- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.51
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 98.1±5.0 dyne/cm
Molar Volume: 254.5±5.0 cm3

Click to predict properties on the Chemicalize site


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