1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidin-4-yl acetate

• ChemBase ID: 218446
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCC(OC(=O)C)CC1
• Canonical SMILES: CC(=O)OC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H29NO6/c1-14-18-11-16-5-8-24(3,4)31-20(16)13-21(18)30-23(28)19(14)12-22(27)25-9-6-17(7-10-25)29-15(2)26/h11,13,17H,5-10,12H2,1-4H3
• InChIKey: QYZWVLOBBXBCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274356
• PubChem CID: 16408410

CALCULATED PROPERTIES

• Acid pKa: 14.75173
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0261636
• LogD (pH = 7.4): 2.0261638
• Log P: 2.0261638
• Molar Refractivity: 114.3763 cm^3
• Polarizability: 44.471577 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds