ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate

• ChemBase ID: 182420
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(oc2c(c1C)ccc(c2)O)C(=O)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H16O6/c1-3-22-18(21)15-7-5-12(23-15)9-14(20)17-10(2)13-6-4-11(19)8-16(13)24-17/h4-8,19H,3,9H2,1-2H3
• InChIKey: QLROMLCJNZEAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164238330
• PubChem CID: 854591

CALCULATED PROPERTIES

• Acid pKa: 8.062186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9935591
• LogD (pH = 7.4): 2.9079509
• Log P: 2.9947464
• Molar Refractivity: 85.9657 cm^3
• Polarizability: 33.567627 Å^3
• Polar Surface Area: 89.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds