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

• ChemBase ID: 216750
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCC(=O)O)C
• Canonical SMILES: OC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C19H19NO6/c1-8-5-13-17(18-16(8)9(2)11(4)25-18)10(3)12(19(24)26-13)6-14(21)20-7-15(22)23/h5H,6-7H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: IQRXYUFMGJRXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272660
• PubChem CID: 8016326

CALCULATED PROPERTIES

• Acid pKa: 3.925978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30220887
• LogD (pH = 7.4): -1.3171005
• Log P: 1.8828759
• Molar Refractivity: 93.3308 cm^3
• Polarizability: 36.332527 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