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

• ChemBase ID: 186115
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c12c(oc(c1C)C)cc1oc(=O)ccc1c2
• Canonical SMILES: O=c1ccc2c(o1)cc1c(c2)c(c(o1)C)C
• InChI: InChI=1S/C13H10O3/c1-7-8(2)15-12-6-11-9(5-10(7)12)3-4-13(14)16-11/h3-6H,1-2H3
• InChIKey: SXACOUILNSSCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242025
• PubChem CID: 854703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6554656
• LogD (pH = 7.4): 2.6554658
• Log P: 2.6554658
• Molar Refractivity: 60.5806 cm^3
• Polarizability: 23.598845 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