1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 204265
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C24H27NO6/c1-13-15-9-17-18(24(2,3)4)12-30-19(17)11-20(15)31-23(29)16(13)10-21(26)25-7-5-14(6-8-25)22(27)28/h9,11-12,14H,5-8,10H2,1-4H3,(H,27,28)
• InChIKey: BINLRNXSLWDQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260175
• PubChem CID: 1768284

CALCULATED PROPERTIES

• Acid pKa: 3.8309884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3480551
• LogD (pH = 7.4): -0.22754759
• Log P: 3.0203314
• Molar Refractivity: 113.9586 cm^3
• Polarizability: 44.939236 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