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

• ChemBase ID: 200119
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCC(=O)O
• InChI: InChI=1S/C19H19NO6/c1-9-8-25-17-11(3)18-13(6-12(9)17)10(2)14(19(24)26-18)7-15(21)20-5-4-16(22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: VFLFJMWKFCJVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256029
• PubChem CID: 1805091

CALCULATED PROPERTIES

• Acid pKa: 3.7332382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15363263
• LogD (pH = 7.4): -1.3714486
• Log P: 1.9203273
• Molar Refractivity: 92.8805 cm^3
• Polarizability: 36.40791 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds