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

• ChemBase ID: 199045
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C18H17NO6/c1-8-7-24-16-10(3)17-12(4-11(8)16)9(2)13(18(23)25-17)5-14(20)19-6-15(21)22/h4,7H,5-6H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: XFEPVZQIGFDFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254955
• PubChem CID: 907955

CALCULATED PROPERTIES

• Acid pKa: 3.2955918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50372493
• LogD (pH = 7.4): -1.7437164
• Log P: 1.6833146
• Molar Refractivity: 88.1811 cm^3
• Polarizability: 34.574528 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