1-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 216589
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C26H31NO6/c1-16-19-13-18-5-10-26(8-3-2-4-9-26)33-21(18)15-22(19)32-25(31)20(16)14-23(28)27-11-6-17(7-12-27)24(29)30/h13,15,17H,2-12,14H2,1H3,(H,29,30)
• InChIKey: OZVBODHJCMJBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164272499
• PubChem CID: 16406869

CALCULATED PROPERTIES

• Acid pKa: 3.8625023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7241162
• LogD (pH = 7.4): 0.1334148
• Log P: 3.3659768
• Molar Refractivity: 121.7292 cm^3
• Polarizability: 47.174854 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds