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

• ChemBase ID: 195643
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)C)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c1c2occ1C)C
• InChI: InChI=1S/C14H12O3/c1-7-4-10-13(8(2)5-11(15)17-10)14-12(7)9(3)6-16-14/h4-6H,1-3H3
• InChIKey: YTECQPJHHAHABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251553
• PubChem CID: 127522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2687204
• LogD (pH = 7.4): 3.2687204
• Log P: 3.2687204
• Molar Refractivity: 64.7541 cm^3
• Polarizability: 25.445019 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds