2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetic acid

• ChemBase ID: 199799
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)O
• InChI: InChI=1S/C19H19NO6/c1-8-11(4)25-17-10(3)18-13(5-12(8)17)9(2)14(19(24)26-18)6-15(21)20-7-16(22)23/h5H,6-7H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: QYJARQFKOQRXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164255709
• PubChem CID: 1756267

CALCULATED PROPERTIES

• Acid pKa: 3.299211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30073103
• LogD (pH = 7.4): -1.5433924
• Log P: 1.8828759
• Molar Refractivity: 93.3308 cm^3
• Polarizability: 36.331985 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