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

• ChemBase ID: 220100
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)occc2=O
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(=O)ccoc1c2C
• InChI: InChI=1S/C15H12O4/c1-3-9-6-13(17)19-15-8(2)14-11(7-10(9)15)12(16)4-5-18-14/h4-7H,3H2,1-2H3
• InChIKey: GVSNPPOUUHVFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276010
• PubChem CID: 17571952

CALCULATED PROPERTIES

• Acid pKa: 15.535419
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.736979
• LogD (pH = 7.4): 2.736979
• Log P: 2.736979
• Molar Refractivity: 70.7029 cm^3
• Polarizability: 26.439108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds