N-[(4aR,6R,7R,8R,8aS)-6-azido-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 224337
• Molecular Formular: C15H18N4O5
• Molecular Mass: 334.32722
• Monoisotopic Mass: 334.1277197
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)N=[N+]=[N-])NC(=O)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C)O)c1ccccc1
• InChI: InChI=1S/C15H18N4O5/c1-8(20)17-11-12(21)13-10(23-14(11)18-19-16)7-22-15(24-13)9-5-3-2-4-6-9/h2-6,10-15,21H,7H2,1H3,(H,17,20)/t10-,11-,12-,13-,14-,15?/m1/s1
• InChIKey: PEVZMZIOLKXJNJ-SNOSIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,6R,7R,8R,8aS)-6-azido-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC Traditional name: N-[(4aR,6R,7R,8R,8aS)-6-azido-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

Database IDs

• PubChem SID: 164280247
• PubChem CID: 44653972

CALCULATED PROPERTIES

• Acid pKa: 12.374413
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6508035
• LogD (pH = 7.4): 0.6507995
• Log P: 0.76484925
• Molar Refractivity: 80.2008 cm^3
• Polarizability: 31.752216 Å^3
• Polar Surface Area: 106.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds