4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 218567
• Molecular Formular: C18H17NO7
• Molecular Mass: 359.33008
• Monoisotopic Mass: 359.10050189
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCO)O)C(=O)c1occc1
• Canonical SMILES: OCCN1C(c2ccc(c(c2)OC)O)C(=C(C1=O)O)C(=O)c1ccco1
• InChI: InChI=1S/C18H17NO7/c1-25-13-9-10(4-5-11(13)21)15-14(16(22)12-3-2-8-26-12)17(23)18(24)19(15)6-7-20/h2-5,8-9,15,20-21,23H,6-7H2,1H3
• InChIKey: LLJCBVOTVUBGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164274477
• PubChem CID: 16408524

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 6.1067224
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.06562164
• LogD (pH = 7.4): -1.1519736
• Log P: 0.16158119
• Molar Refractivity: 91.2877 cm^3
• Polarizability: 34.462708 Å^3
• Polar Surface Area: 120.44 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds