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

• ChemBase ID: 216665
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c(c2c3c(c(co3)c3ccccc3)c(cc2oc1=O)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C27H25NO6/c1-15-12-21-24(25-23(15)20(14-33-25)17-6-4-3-5-7-17)16(2)19(27(32)34-21)13-22(29)28-10-8-18(9-11-28)26(30)31/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,30,31)
• InChIKey: RSQDQUPCADFJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272575
• PubChem CID: 16406920

CALCULATED PROPERTIES

• Acid pKa: 3.784344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9185988
• LogD (pH = 7.4): 0.36641714
• Log P: 3.635922
• Molar Refractivity: 125.4701 cm^3
• Polarizability: 50.35192 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds