[(3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 188424
• Molecular Formular: C20H23NO12
• Molecular Mass: 469.39612
• Monoisotopic Mass: 469.12202518
• SMILES: [C@H]1([C@H]([C@@H](C(OC1Oc1ccc([N+](=O)[O-])cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16?,17-,18+,19-,20?/m1/s1
• InChIKey: BEUISCKWILNFIL-FNNTYFIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164244334
• PubChem CID: 16397081

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.1060982
• LogD (pH = 7.4): 1.1060982
• Log P: 1.1060982
• Molar Refractivity: 104.114 cm^3
• Polarizability: 42.07687 Å^3
• Polar Surface Area: 169.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds