3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195475
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c12c(c(cc(=O)o2)C)cc2c(c1C)occ2C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c1c(c2)c(co1)C
• InChI: InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-11(5-10(7)14)8(2)6-16-13/h4-6H,1-3H3
• InChIKey: JQJZXIAXWYFOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: psoralen,4,8,4'-trimethyl

Database IDs

• PubChem SID: 164251385
• PubChem CID: 146181

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: 25.444431 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