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

• ChemBase ID: 205988
• Molecular Formular: C31H33NO6
• Molecular Mass: 515.59682
• Monoisotopic Mass: 515.23078778
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C31H33NO6/c1-18-21-15-23-24(30(3,4)5)17-37-26(23)19(2)27(21)38-28(34)22(18)16-25(33)32-13-11-31(12-14-32,29(35)36)20-9-7-6-8-10-20/h6-10,15,17H,11-14,16H2,1-5H3,(H,35,36)
• InChIKey: NRVFGDRCPSGAMU-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)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261898
• PubChem CID: 1806403

CALCULATED PROPERTIES

• Polarizability: 56.281044 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 3.8992946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6171918
• LogD (pH = 7.4): 2.0096133
• Log P: 5.2235713
• Molar Refractivity: 143.5958 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds