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

• ChemBase ID: 219880
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occc2=O
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(=O)ccoc1c2C
• InChI: InChI=1S/C17H16O4/c1-3-4-5-11-8-15(19)21-17-10(2)16-13(9-12(11)17)14(18)6-7-20-16/h6-9H,3-5H2,1-2H3
• InChIKey: MBGAAZZNIQQTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275790
• PubChem CID: 17571756

CALCULATED PROPERTIES

• Acid pKa: 15.53531
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6261163
• LogD (pH = 7.4): 3.6261163
• Log P: 3.6261163
• Molar Refractivity: 79.9049 cm^3
• Polarizability: 30.114338 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds