5-butyl-3,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187965
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occ2C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C17H18O3/c1-4-5-6-12-7-15(18)20-17-11(3)16-13(8-14(12)17)10(2)9-19-16/h7-9H,4-6H2,1-3H3
• InChIKey: TVAZBUBFGXDKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-3,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-butyl-3,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243875
• PubChem CID: 1773924

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6024265
• LogD (pH = 7.4): 4.6024265
• Log P: 4.6024265
• Molar Refractivity: 78.5571 cm^3
• Polarizability: 30.977407 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds