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

• ChemBase ID: 186751
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)occ2C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C15H14O3/c1-4-10-5-13(16)18-15-9(3)14-11(6-12(10)15)8(2)7-17-14/h5-7H,4H2,1-3H3
• InChIKey: ZGVGNHRVCUPMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242661
• PubChem CID: 933143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.713289
• LogD (pH = 7.4): 3.713289
• Log P: 3.713289
• Molar Refractivity: 69.3551 cm^3
• Polarizability: 27.288345 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