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

• ChemBase ID: 216372
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)CCC)C)c(co3)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H23NO6/c1-5-6-14(20(24)25)22-16(23)8-13-12(4)18-15(28-21(13)26)7-10(2)17-11(3)9-27-19(17)18/h7,9,14H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: NRXRPHOHVOUGIM-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)pentanoic acid
• IUPAC Traditional name: 2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164272282
• PubChem CID: 16406737

CALCULATED PROPERTIES

• Acid pKa: 4.11629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8209639
• LogD (pH = 7.4): 0.1305419
• Log P: 3.2191699
• Molar Refractivity: 101.8 cm^3
• Polarizability: 40.078453 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds