2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid

• ChemBase ID: 216326
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(=O)O)C)c(co3)C)C
• Canonical SMILES: OC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C18H17NO6/c1-8-4-12-16(17-15(8)9(2)7-24-17)10(3)11(18(23)25-12)5-13(20)19-6-14(21)22/h4,7H,5-6H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: WSXWKNISHNSWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164272236
• PubChem CID: 8016022

CALCULATED PROPERTIES

• Acid pKa: 3.9227145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09950488
• LogD (pH = 7.4): -1.5183932
• Log P: 1.6833146
• Molar Refractivity: 88.1811 cm^3
• Polarizability: 34.575085 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds