6-acetyl-5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 219276
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c12c(c(c(cc2oc(=O)cc1CCC)C)C(=O)C)O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(O)c(c(c2)C)C(=O)C
• InChI: InChI=1S/C15H16O4/c1-4-5-10-7-12(17)19-11-6-8(2)13(9(3)16)15(18)14(10)11/h6-7,18H,4-5H2,1-3H3
• InChIKey: HPXJHWOZUZYENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 6-acetyl-5-hydroxy-7-methyl-4-propylchromen-2-one

Database IDs

• PubChem SID: 164275186
• PubChem CID: 16409189

CALCULATED PROPERTIES

• Acid pKa: 8.312546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3887322
• LogD (pH = 7.4): 3.3397074
• Log P: 3.3893952
• Molar Refractivity: 72.4575 cm^3
• Polarizability: 27.338947 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds