1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase ID: 218644
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H23NO6/c1-11-7-16-19(20-18(11)12(2)10-28-20)13(3)15(22(27)29-16)8-17(24)23-6-4-5-14(9-23)21(25)26/h7,10,14H,4-6,8-9H2,1-3H3,(H,25,26)
• InChIKey: KNXKTCHMFRNWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164274554
• PubChem CID: 16408597

CALCULATED PROPERTIES

• Acid pKa: 3.939545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0904185
• LogD (pH = 7.4): -0.534689
• Log P: 2.6580255
• Molar Refractivity: 105.2211 cm^3
• Polarizability: 41.193916 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds