1-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 205324
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H29NO6/c1-13-16-10-18-19(25(3,4)5)12-31-21(18)14(2)22(16)32-24(30)17(13)11-20(27)26-8-6-15(7-9-26)23(28)29/h10,12,15H,6-9,11H2,1-5H3,(H,28,29)
• InChIKey: BPFBZNTZMXYZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261234
• PubChem CID: 1772708

CALCULATED PROPERTIES

• Acid pKa: 3.833041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.863458
• LogD (pH = 7.4): 0.286854
• Log P: 3.533753
• Molar Refractivity: 118.9998 cm^3
• Polarizability: 46.70258 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