3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 217338
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H27NO5/c1-13-16-10-14-4-7-22(2,3)28-18(14)12-19(16)27-21(26)17(13)11-20(25)23-8-5-15(24)6-9-23/h10,12,15,24H,4-9,11H2,1-3H3
• InChIKey: DUPKYVIRGQBBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4,8,8-trimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4,8,8-trimethyl-6H,7H-pyrano[3,2-g]chromen-2-one

Database IDs

• PubChem SID: 164273248
• PubChem CID: 8016711

CALCULATED PROPERTIES

• Acid pKa: 14.613403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5850382
• LogD (pH = 7.4): 1.5850383
• Log P: 1.5850383
• Molar Refractivity: 105.2248 cm^3
• Polarizability: 40.627052 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds