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

• ChemBase ID: 186721
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c12c3c(cc(=O)oc3cc(c2c(c(o1)C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C17H18O3/c1-5-6-12-8-14(18)20-13-7-9(2)15-10(3)11(4)19-17(15)16(12)13/h7-8H,5-6H2,1-4H3
• InChIKey: MVGPBGHKSNKZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242631
• PubChem CID: 707862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.357419
• LogD (pH = 7.4): 4.357419
• Log P: 4.357419
• Molar Refractivity: 79.1058 cm^3
• Polarizability: 30.897972 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