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

• ChemBase ID: 186317
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c12c(oc(c1C)C)cc1c(c(cc(=O)o1)C)c2
• Canonical SMILES: O=c1cc(C)c2c(o1)cc1c(c2)c(c(o1)C)C
• InChI: InChI=1S/C14H12O3/c1-7-4-14(15)17-12-6-13-11(5-10(7)12)8(2)9(3)16-13/h4-6H,1-3H3
• InChIKey: KKDGKMBVFICGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242227
• PubChem CID: 615076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9548602
• LogD (pH = 7.4): 2.9548604
• Log P: 2.9548604
• Molar Refractivity: 64.8626 cm^3
• Polarizability: 25.441738 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