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

• ChemBase ID: 216288
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(C(=O)O)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)C1CCCN(C1)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(10-18(12)21)13(2)17(24(29)31-22)7-8-20(26)25-9-5-6-16(11-25)23(27)28/h10,16H,5-9,11H2,1-4H3,(H,27,28)
• InChIKey: VMUJMEFJQUHQBW-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-3-carboxylic acid
• IUPAC Traditional name: 1-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164272198
• PubChem CID: 16406684

CALCULATED PROPERTIES

• Polarizability: 44.789604 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.901133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6974775
• LogD (pH = 7.4): 0.089110784
• Log P: 3.3021555
• Molar Refractivity: 114.9718 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds