10-methyl-4-propyl-2H,6H-pyrano[3,2-g]chromene-2,6-dione

• ChemBase ID: 220503
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)occc2=O
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(=O)ccoc1c2C
• InChI: InChI=1S/C16H14O4/c1-3-4-10-7-14(18)20-16-9(2)15-12(8-11(10)16)13(17)5-6-19-15/h5-8H,3-4H2,1-2H3
• InChIKey: WFKXWVIKXMDMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-4-propyl-2H,6H-pyrano[3,2-g]chromene-2,6-dione
• IUPAC Traditional name: 10-methyl-4-propylpyrano[3,2-g]chromene-2,6-dione

Database IDs

• PubChem SID: 164276413
• PubChem CID: 17572304

CALCULATED PROPERTIES

• Acid pKa: 15.535314
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1815476
• LogD (pH = 7.4): 3.1815476
• Log P: 3.1815476
• Molar Refractivity: 75.3039 cm^3
• Polarizability: 28.276186 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds