8-methoxy-5-(oxiran-2-ylmethoxy)-2-propyl-4H-chromen-4-one

• ChemBase ID: 79537
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: o1c2c(c(ccc2OC)OCC2OC2)c(=O)cc1CCC
• Canonical SMILES: CCCc1cc(=O)c2c(o1)c(OC)ccc2OCC1CO1
• InChI: InChI=1S/C16H18O5/c1-3-4-10-7-12(17)15-13(20-9-11-8-19-11)5-6-14(18-2)16(15)21-10/h5-7,11H,3-4,8-9H2,1-2H3
• InChIKey: OBWCHYPBSJDAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-5-(oxiran-2-ylmethoxy)-2-propyl-4H-chromen-4-one
• IUPAC Traditional name: 8-methoxy-5-(oxiran-2-ylmethoxy)-2-propylchromen-4-one
• Synonyms: 8-methoxy-5-(oxiran-2-ylmethoxy)-2-propyl-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00100394
• PubChem SID: 162044300
• PubChem CID: 2775191

CALCULATED PROPERTIES

• Acid pKa: 14.748631
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3645685
• LogD (pH = 7.4): 2.3645685
• Log P: 2.3645685
• Molar Refractivity: 77.9033 cm^3
• Polarizability: 29.84844 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true