acetic acid 6'-(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 163720
• Molecular Formular: C26H18Cl2O9
• Molecular Mass: 545.32172
• Monoisotopic Mass: 544.03278752
• SMILES: c1(c(cc2c(c1)Oc1c(cc(c(c1)OC(=O)C)Cl)C12c2c(cccc2)C(=O)O1)Cl)OC(=O)C.CC(=O)O
• Canonical SMILES: CC(=O)Oc1cc2Oc3cc(OC(=O)C)c(cc3C3(c2cc1Cl)OC(=O)c1c3cccc1)Cl.CC(=O)O
• InChI: InChI=1S/C24H14Cl2O7.C2H4O2/c1-11(27)30-21-9-19-15(7-17(21)25)24(14-6-4-3-5-13(14)23(29)33-24)16-8-18(26)22(31-12(2)28)10-20(16)32-19;1-2(3)4/h3-10H,1-2H3;1H3,(H,3,4)
• InChIKey: CBUKZVAKWALPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid 6'-(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: acetic acid 6'-(acetyloxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: 3',6'-Bis(acetyloxy)-2',7'-dichloro-3-oxo-spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylic Acid; 5(6)-Carboxy-2',7'-dichlorofluorescein 3',6'-Diacetate

Database IDs

• CAS Number: 127770-45-0
• PubChem SID: 162257855
• PubChem CID: 71314529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9100847
• LogD (pH = 7.4): 4.9100847
• Log P: 4.9100847
• Molar Refractivity: 119.1327 cm^3
• Polarizability: 45.948307 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C177895

5(6)-Carboxy-2’,7’-dichlorofluorescein 3’,6’-Diacetate is a substituted dichlorofluorescein compound. It is used as a fluorescent dye for identification of proteins, nucleuic acids and other species with emissive chelating label.

REFERENCES

• Traeutlein, D. et al.: Nucelic Acids Res., 38, e14/1 (2010)
• Chandra, P. et al: In Vitro Cell. Dev. Biol. Anim., 37, 380 (2010)
• Abe, F.: Appl. Environ. Micobiol., 64, 1139 (2010)