4-phenyl-1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 217105
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C29H31NO6/c1-18-21-15-19-9-10-28(2,3)36-23(19)17-24(21)35-26(32)22(18)16-25(31)30-13-11-29(12-14-30,27(33)34)20-7-5-4-6-8-20/h4-8,15,17H,9-14,16H2,1-3H3,(H,33,34)
• InChIKey: CDLPQSANCDOFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164273015
• PubChem CID: 16407232

CALCULATED PROPERTIES

• Acid pKa: 3.9221215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4455235
• LogD (pH = 7.4): 0.8278836
• Log P: 4.0299077
• Molar Refractivity: 134.4784 cm^3
• Polarizability: 51.94455 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds