propan-2-yl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

• ChemBase ID: 223030
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CCC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)CCc1cc2c(C)cc(=O)oc2cc1O)C
• InChI: InChI=1S/C16H18O5/c1-9(2)20-15(18)5-4-11-7-12-10(3)6-16(19)21-14(12)8-13(11)17/h6-9,17H,4-5H2,1-3H3
• InChIKey: UFBGZRTUXKFFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate
• IUPAC Traditional name: isopropyl 3-(7-hydroxy-4-methyl-2-oxochromen-6-yl)propanoate

Database IDs

• PubChem SID: 164278940
• PubChem CID: 24278915

CALCULATED PROPERTIES

• Acid pKa: 7.6354556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7776358
• LogD (pH = 7.4): 2.583343
• Log P: 2.780783
• Molar Refractivity: 77.6566 cm^3
• Polarizability: 29.979809 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds