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

• ChemBase ID: 207059
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C26H31NO6/c1-14-17(6-7-21(28)27-10-8-16(9-11-27)24(29)30)25(31)33-23-15(2)22-19(12-18(14)23)20(13-32-22)26(3,4)5/h12-13,16H,6-11H2,1-5H3,(H,29,30)
• InChIKey: CUWYLIOECHTPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262969
• PubChem CID: 1777912

CALCULATED PROPERTIES

• Acid pKa: 4.338104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7893276
• LogD (pH = 7.4): 1.0433748
• Log P: 3.9783216
• Molar Refractivity: 123.6008 cm^3
• Polarizability: 48.54088 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds