ethyl 5-[2-(2,4-dihydroxy-5-propylphenyl)-2-oxoethyl]furan-2-carboxylate

• ChemBase ID: 185816
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: c1(C(=O)Cc2oc(C(=O)OCC)cc2)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1cc(CCC)c(cc1O)O
• InChI: InChI=1S/C18H20O6/c1-3-5-11-8-13(16(21)10-14(11)19)15(20)9-12-6-7-17(24-12)18(22)23-4-2/h6-8,10,19,21H,3-5,9H2,1-2H3
• InChIKey: QTTFMEHZDLTCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(2,4-dihydroxy-5-propylphenyl)-2-oxoethyl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(2,4-dihydroxy-5-propylphenyl)-2-oxoethyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164241726
• PubChem CID: 765919

CALCULATED PROPERTIES

• Acid pKa: 8.096588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.150103
• LogD (pH = 7.4): 4.072105
• Log P: 4.151194
• Molar Refractivity: 88.43 cm^3
• Polarizability: 33.502922 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds