5-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 217763
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H27NO6/c1-13-10-19(26)28-21-15-4-7-22(2,3)29-16(15)11-17(20(13)21)27-12-18(25)23-8-5-14(24)6-9-23/h10-11,14,24H,4-9,12H2,1-3H3
• InChIKey: QKZRDLVHQACNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164273673
• PubChem CID: 16407759

CALCULATED PROPERTIES

• Acid pKa: 15.160868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.385473
• LogD (pH = 7.4): 1.385473
• Log P: 1.385473
• Molar Refractivity: 107.1491 cm^3
• Polarizability: 41.33228 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds