1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylic acid

• ChemBase ID: 218646
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H25NO6/c1-12-14(3)29-19-10-20-18(9-17(12)19)13(2)16(23(28)30-20)6-7-21(25)24-8-4-5-15(11-24)22(26)27/h9-10,15H,4-8,11H2,1-3H3,(H,26,27)
• InChIKey: UGPOBHVLQDNBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274556
• PubChem CID: 16408599

CALCULATED PROPERTIES

• Acid pKa: 3.8991747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1821682
• LogD (pH = 7.4): -0.4253226
• Log P: 2.788734
• Molar Refractivity: 109.9306 cm^3
• Polarizability: 43.02697 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