methyl 3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxane-2-carboxylate

• ChemBase ID: 131411
• Molecular Formular: C19H21NO12
• Molecular Mass: 455.36954
• Monoisotopic Mass: 455.10637512
• SMILES: CC(=O)OC1C(C(OC(C1OC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC)OC(=O)C
• Canonical SMILES: COC(=O)C1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H21NO12/c1-9(21)28-14-15(29-10(2)22)17(30-11(3)23)19(32-16(14)18(24)27-4)31-13-7-5-12(6-8-13)20(25)26/h5-8,14-17,19H,1-4H3
• InChIKey: UPRXFWNZWWKSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl 3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxane-2-carboxylate
• Synonyms: p-Nitrophenyl-2,3,4-tri-O-acetyl-β-D-glucuronic acid methyl ester; Methyl (p-nitrophenyl-2,3,4-tri-O-acetyl-β-D-glucopyranoside)uronate; Methyl p-nitrophenyl-2,3,4-tri-O-acetyl-β-D-glucuronate

Database IDs

• CAS Number: 18472-49-6
• PubChem SID: 162225689
• PubChem CID: 4656504

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.1311414
• LogD (pH = 7.4): 1.1311414
• Log P: 1.1311414
• Molar Refractivity: 99.599 cm^3
• Polarizability: 40.266865 Å^3
• Polar Surface Area: 169.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3