4-methyl-7-(oxiran-2-ylmethoxy)-2H-chromen-2-one

• ChemBase ID: 220157
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC1OC1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCC1CO1
• InChI: InChI=1S/C13H12O4/c1-8-4-13(14)17-12-5-9(2-3-11(8)12)15-6-10-7-16-10/h2-5,10H,6-7H2,1H3
• InChIKey: RKTDLLDEZCGFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(oxiran-2-ylmethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-(oxiran-2-ylmethoxy)chromen-2-one

Database IDs

• PubChem SID: 164276067
• PubChem CID: 14387624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7663496
• LogD (pH = 7.4): 1.7663496
• Log P: 1.7663496
• Molar Refractivity: 61.0385 cm^3
• Polarizability: 23.722572 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds