4-hydroxy-2H,5H-pyrano[3,2-c]chromene-2,5-dione

• ChemBase ID: 187785
• Molecular Formular: C12H6O5
• Molecular Mass: 230.17304
• Monoisotopic Mass: 230.02152329
• SMILES: c12c(c3c(oc1=O)cccc3)oc(=O)cc2O
• Canonical SMILES: O=c1cc(O)c2c(o1)c1ccccc1oc2=O
• InChI: InChI=1S/C12H6O5/c13-7-5-9(14)17-11-6-3-1-2-4-8(6)16-12(15)10(7)11/h1-5,13H
• InChIKey: SEUYEPDUKPAJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2H,5H-pyrano[3,2-c]chromene-2,5-dione
• IUPAC Traditional name: 4-hydroxypyrano[3,2-c]chromene-2,5-dione

Database IDs

• PubChem SID: 164243695
• PubChem CID: 54676320

CALCULATED PROPERTIES

• Acid pKa: 4.8447804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.014185118
• LogD (pH = 7.4): -1.7853887
• Log P: 0.7272407
• Molar Refractivity: 58.1588 cm^3
• Polarizability: 21.702917 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds