ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 183925
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(c2c(o1)ccc(CC(=O)c1c(cc(cc1C)O)O)c2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)CC(=O)c1c(C)cc(cc1O)O
• InChI: InChI=1S/C21H20O6/c1-4-26-21(25)20-12(3)15-8-13(5-6-18(15)27-20)9-16(23)19-11(2)7-14(22)10-17(19)24/h5-8,10,22,24H,4,9H2,1-3H3
• InChIKey: YJBHUOSIHCILHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164239835
• PubChem CID: 1548049

CALCULATED PROPERTIES

• Acid pKa: 7.9963164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.872981
• LogD (pH = 7.4): 4.7770076
• Log P: 4.874355
• Molar Refractivity: 100.7194 cm^3
• Polarizability: 39.049046 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds