4-hydroxy-6-methyl-3-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]-2H-pyran-2-one

• ChemBase ID: 183413
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H18O4/c1-11(2)14-7-4-13(5-8-14)6-9-15(19)17-16(20)10-12(3)22-18(17)21/h4-11,20H,1-3H3/b9-6+
• InChIKey: LWZLDXSMRRHHGP-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-3-[(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl]-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-3-[(2E)-3-(4-isopropylphenyl)prop-2-enoyl]-6-methylpyran-2-one

Database IDs

• PubChem SID: 164239323
• PubChem CID: 54683804

CALCULATED PROPERTIES

• Acid pKa: 6.6141486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0382314
• LogD (pH = 7.4): 3.219468
• Log P: 4.070391
• Molar Refractivity: 88.0393 cm^3
• Polarizability: 32.422802 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds