3,4-dimethyl-9-propyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 187562
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c1occ(c1c(c2)C)C
• InChI: InChI=1S/C16H16O3/c1-4-5-11-7-13(17)19-12-6-9(2)14-10(3)8-18-16(14)15(11)12/h6-8H,4-5H2,1-3H3
• InChIKey: HRPWYUDVOFMJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-9-propyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3,4-dimethyl-9-propylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164243472
• PubChem CID: 707841

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: 29.13332 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