7-hydroxy-4-methyl-3-(propan-2-yl)-2H-chromen-2-one

• ChemBase ID: 197413
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)C(C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)C(C)C
• InChI: InChI=1S/C13H14O3/c1-7(2)12-8(3)10-5-4-9(14)6-11(10)16-13(12)15/h4-7,14H,1-3H3
• InChIKey: IZOCZZMTQMWKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-3-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-isopropyl-4-methylchromen-2-one

Database IDs

• PubChem SID: 164253323
• PubChem CID: 5417108

CALCULATED PROPERTIES

• Acid pKa: 7.773245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.904033
• LogD (pH = 7.4): 2.7541585
• Log P: 2.9063272
• Molar Refractivity: 61.3182 cm^3
• Polarizability: 23.665113 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds