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

• ChemBase ID: 184054
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c12c(c(cc(=O)o1)C)cc1c(c2)occ1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc1c(c2)c(co1)C
• InChI: InChI=1S/C13H10O3/c1-7-3-13(14)16-12-5-11-10(4-9(7)12)8(2)6-15-11/h3-6H,1-2H3
• InChIKey: AGHQLFRJTDLUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: psoralen,4,4'-dimethyl

Database IDs

• PubChem SID: 164239964
• PubChem CID: 146251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.755299
• LogD (pH = 7.4): 2.755299
• Log P: 2.755299
• Molar Refractivity: 59.7129 cm^3
• Polarizability: 23.677372 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