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

• ChemBase ID: 119822
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC1OC1)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(OCC3CO3)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C20H18O4/c1-13-17-8-7-15(22-11-16-12-23-16)10-19(17)24-20(21)18(13)9-14-5-3-2-4-6-14/h2-8,10,16H,9,11-12H2,1H3
• InChIKey: OEBAJLGILFNILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-7-(oxiran-2-ylmethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4-methyl-7-(oxiran-2-ylmethoxy)chromen-2-one
• Synonyms: 3-benzyl-4-methyl-7-(oxiran-2-ylmethoxy)-2H-chromen-2-one

Database IDs

• PubChem SID: 162108181
• PubChem CID: 17571574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7402728
• LogD (pH = 7.4): 3.7402728
• Log P: 3.7402728
• Molar Refractivity: 90.0916 cm^3
• Polarizability: 35.135258 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds