3',6'-bis[(2,2-dimethylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid; bis(propan-2-yl)amine

• ChemBase ID: 163748
• Molecular Formular: C37H43NO9
• Molecular Mass: 645.73862
• Monoisotopic Mass: 645.29378196
• SMILES: O1c2c(C3(c4c1cc(cc4)OC(=O)C(C)(C)C)c1c(C(=O)O3)ccc(c1)C(=O)O)ccc(c2)OC(=O)C(C)(C)C.N(C(C)C)C(C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.CC(NC(C)C)C
• InChI: InChI=1S/C31H28O9.C6H15N/c1-29(2,3)27(35)37-17-8-11-20-23(14-17)39-24-15-18(38-28(36)30(4,5)6)9-12-21(24)31(20)22-13-16(25(32)33)7-10-19(22)26(34)40-31;1-5(2)7-6(3)4/h7-15H,1-6H3,(H,32,33);5-7H,1-4H3
• InChIKey: AFEFIUHLDVIYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-bis[(2,2-dimethylpropanoyl)oxy]-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid; bis(propan-2-yl)amine
• IUPAC Traditional name: 3',6'-bis[(2,2-dimethylpropanoyl)oxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid; diisopropylamine
• Synonyms: 3',6'-Bis(2,2-dimethyl-1-oxopropoxy)-3-oxo-spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic Acid N-(1-Methylethyl)-2-propanamine; 6-Carboxyfluorescein 3',6'-Dipivaloyl N-(1-Methylethyl)-2-propanamine

Database IDs

• CAS Number: 847569-43-1
• PubChem SID: 162257883
• PubChem CID: 71314543

CALCULATED PROPERTIES

• Acid pKa: 3.5429149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0082707
• LogD (pH = 7.4): 3.5965316
• Log P: 6.958651
• Molar Refractivity: 144.1841 cm^3
• Polarizability: 55.468227 Å^3
• Polar Surface Area: 125.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C178360

6-Carboxyfluorescein (C178325) derivative.