5-ethyl-2,3,9-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 186728
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c12c(c(c(o1)C)C)cc1c(c2C)oc(=O)cc1CC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C16H16O3/c1-5-11-6-14(17)19-16-9(3)15-12(7-13(11)16)8(2)10(4)18-15/h6-7H,5H2,1-4H3
• InChIKey: JKSCCNYNBSJENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2,3,9-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-ethyl-2,3,9-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164242638
• PubChem CID: 933129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9128504
• LogD (pH = 7.4): 3.9128504
• Log P: 3.9128504
• Molar Refractivity: 74.5048 cm^3
• Polarizability: 29.052895 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds