ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 59560
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)OCC
• Canonical SMILES: Cc1c(CCC(=O)OCC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3
• InChIKey: OQZCNKKWUHVSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
• Synonyms: Ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

Database IDs

• MDL Number: MFCD03848125
• PubChem SID: 162064323
• PubChem CID: 5417098

CALCULATED PROPERTIES

• Acid pKa: 8.221885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.75894
• LogD (pH = 7.4): 2.6991801
• Log P: 2.7597582
• Molar Refractivity: 77.5949 cm^3
• Polarizability: 29.909164 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds