7-hydroxy-4-methyl-8-propanoyl-2H-chromen-2-one

• ChemBase ID: 188933
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12c(C(=O)CC)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: CCC(=O)c1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C13H12O4/c1-3-9(14)12-10(15)5-4-8-7(2)6-11(16)17-13(8)12/h4-6,15H,3H2,1-2H3
• InChIKey: YTEBADYGXJZKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-8-propanoyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-8-propanoylchromen-2-one

Database IDs

• PubChem SID: 164244843
• PubChem CID: 5405314

CALCULATED PROPERTIES

• Acid pKa: 8.559096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6869962
• LogD (pH = 7.4): 2.6584928
• Log P: 2.6873722
• Molar Refractivity: 62.8412 cm^3
• Polarizability: 23.742023 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds