N-{8-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide

• ChemBase ID: 132224
• Molecular Formular: C25H25NO8
• Molecular Mass: 467.4679
• Monoisotopic Mass: 467.15801677
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C2C(O1)COC(O2)c1ccccc1)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1C(OC2C(C1O)OC(OC2)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C25H25NO8/c1-13-10-20(28)32-18-11-16(8-9-17(13)18)31-25-21(26-14(2)27)22(29)23-19(33-25)12-30-24(34-23)15-6-4-3-5-7-15/h3-11,19,21-25,29H,12H2,1-2H3,(H,26,27)
• InChIKey: BPLXEJLPANVWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{8-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide
• IUPAC Traditional name: N-{8-hydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide
• Synonyms: 4-Methylumbelliferyl-2-acetamido-4,6-0-benzylidene-2-deoxy-β-D-glucopyranoside

Database IDs

• CAS Number: 55673-91-1
• PubChem SID: 162226501
• PubChem CID: 4839722

CALCULATED PROPERTIES

• Acid pKa: 12.107022
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3881645
• LogD (pH = 7.4): 2.3881574
• Log P: 2.3881648
• Molar Refractivity: 117.9408 cm^3
• Polarizability: 46.899075 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3