acetic acid 6'-[(2-methylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylpropanoate

• ChemBase ID: 163746
• Molecular Formular: C30H28O9
• Molecular Mass: 532.53792
• Monoisotopic Mass: 532.17333248
• SMILES: c1cc(cc2c1C1(c3c(O2)cc(cc3)OC(=O)C(C)C)c2c(C(=O)O1)cccc2)OC(=O)C(C)C.CC(=O)O
• Canonical SMILES: CC(C(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)C(C)C)C.CC(=O)O
• InChI: InChI=1S/C28H24O7.C2H4O2/c1-15(2)25(29)32-17-9-11-21-23(13-17)34-24-14-18(33-26(30)16(3)4)10-12-22(24)28(21)20-8-6-5-7-19(20)27(31)35-28;1-2(3)4/h5-16H,1-4H3;1H3,(H,3,4)
• InChIKey: JNSBURABNGJYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid 6'-[(2-methylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylpropanoate
• IUPAC Traditional name: acetic acid 6'-[(2-methylpropanoyl)oxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylpropanoate
• Synonyms: CFDI; 3',6'-Bis(2-methyl-1-oxopropoxy)-3-oxosSpiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylic Acid; 5(6)-Carboxyfluorescein Diisobutyrate

Database IDs

• CAS Number: 287111-44-8
• PubChem SID: 162257881
• PubChem CID: 45038563

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1890397
• LogD (pH = 7.4): 6.1890397
• Log P: 6.1890397
• Molar Refractivity: 127.9259 cm^3
• Polarizability: 49.42043 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 137-146°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C178340

A protected 5(6)-Carboxyfluorescein in which the hydroxyl groups are acylated with isobutyric acid. The protection prevents self-condensation during carboxyl activation andavoids the formation of fluorophore-oligomer containg by-products associated with

REFERENCES

• Van der Poel, J.J., et al.: Immunol. Lett., 2, 187 (1981)
• Fries, J.R., et al.: Chimica Oggi, 19, 18 (1981)
• Maly, D.J., et al.: Chembiochem., 3, 16 (1981)