disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 261019
• Molecular Formular: C23H14Na2O11
• Molecular Mass: 512.3302
• Monoisotopic Mass: 512.03314983
• SMILES: c1(=O)c2c(oc(c1)C(=O)[O-])cccc2OCC(COc1cc2c(=O)cc(oc2cc1)C(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: OC(COc1cccc2c1c(=O)cc(o2)C(=O)[O-])COc1ccc2c(c1)c(=O)cc(o2)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H16O11.2Na/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
• InChIKey: SXIWCEBDTUPPAS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: disodium 5-{3-[(2-carboxylato-4-oxochromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxochromene-2-carboxylate
• Synonyms: disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate

Database IDs

• MDL Number: MFCD12197279
• PubChem SID: 164316929
• PubChem CID: 45791690

CALCULATED PROPERTIES

• Acid pKa: 1.7642059
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -4.92321
• LogD (pH = 7.4): -5.5695944
• Log P: 1.4770117
• Molar Refractivity: 135.7809 cm^3
• Polarizability: 42.722595 Å^3
• Polar Surface Area: 171.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): -6.739

Product Information

• Purity: 95%