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

• ChemBase ID: 201498
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H23NO6/c1-5-6-16(20(24)25)22-17(23)8-15-11(3)14-7-13-10(2)9-27-18(13)12(4)19(14)28-21(15)26/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: XYQYCALRXSYJIZ-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)pentanoic acid
• IUPAC Traditional name: 2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164257408
• PubChem CID: 3281218

CALCULATED PROPERTIES

• Acid pKa: 3.4979997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2255698
• LogD (pH = 7.4): -0.15681258
• Log P: 3.2191699
• Molar Refractivity: 101.8 cm^3
• Polarizability: 40.07789 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