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

• ChemBase ID: 197100
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c12c(c3c(oc1=O)cccc3)oc(cc2=O)C
• Canonical SMILES: Cc1cc(=O)c2c(o1)c1ccccc1oc2=O
• InChI: InChI=1S/C13H8O4/c1-7-6-9(14)11-12(16-7)8-4-2-3-5-10(8)17-13(11)15/h2-6H,1H3
• InChIKey: TUBHDGQFWDSXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253010
• PubChem CID: 672055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3256732
• LogD (pH = 7.4): 1.3256732
• Log P: 1.3256732
• Molar Refractivity: 62.0007 cm^3
• Polarizability: 22.87122 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds