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

• ChemBase ID: 218321
• Molecular Formular: C23H30N2O6
• Molecular Mass: 430.4941
• Monoisotopic Mass: 430.21038669
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H30N2O6/c1-15-12-20(28)30-22-16-4-5-23(2,3)31-17(16)13-18(21(15)22)29-14-19(27)25-8-6-24(7-9-25)10-11-26/h12-13,26H,4-11,14H2,1-3H3
• InChIKey: SWBWPCMIIJICCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274231
• PubChem CID: 16408292

CALCULATED PROPERTIES

• Acid pKa: 15.548777
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.033135645
• LogD (pH = 7.4): 1.1393656
• Log P: 1.2244309
• Molar Refractivity: 115.7672 cm^3
• Polarizability: 44.695736 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds