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

• ChemBase ID: 186866
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)occ2C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C16H16O3/c1-4-5-11-6-14(17)19-16-10(3)15-12(7-13(11)16)9(2)8-18-15/h6-8H,4-5H2,1-3H3
• InChIKey: XDCKPFUXVWLBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242776
• PubChem CID: 707782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.157858
• LogD (pH = 7.4): 4.157858
• Log P: 4.157858
• Molar Refractivity: 73.9561 cm^3
• Polarizability: 29.132725 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds