2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 119499
• Molecular Formular: C20H12O8
• Molecular Mass: 380.30448
• Monoisotopic Mass: 380.05321734
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C(c1c(c2c(oc1=O)cccc2)O)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C20H12O8/c21-16-9-5-1-3-7-11(9)27-19(25)14(16)13(18(23)24)15-17(22)10-6-2-4-8-12(10)28-20(15)26/h1-8,13,21-22H,(H,23,24)
• InChIKey: NEDXBAMFCBNKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: bis(4-hydroxy-2-oxochromen-3-yl)acetic acid
• Synonyms: 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162107628
• PubChem CID: 54682149

CALCULATED PROPERTIES

• Acid pKa: -1.5541943
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9371321
• LogD (pH = 7.4): -1.135793
• Log P: 1.1651764
• Molar Refractivity: 95.4327 cm^3
• Polarizability: 36.199066 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds