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

• ChemBase ID: 200208
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H27NO6/c1-12-15(4)30-21-14(3)22-19(11-18(12)21)13(2)17(24(29)31-22)5-6-20(26)25-9-7-16(8-10-25)23(27)28/h11,16H,5-10H2,1-4H3,(H,27,28)
• InChIKey: IGKOXMPOVIXTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256118
• PubChem CID: 1757146

CALCULATED PROPERTIES

• Acid pKa: 4.3381042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9572542
• LogD (pH = 7.4): 0.21130116
• Log P: 3.1462479
• Molar Refractivity: 115.1258 cm^3
• Polarizability: 44.789604 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