2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 173524
• Molecular Formular: C15H17NO7
• Molecular Mass: 323.29798
• Monoisotopic Mass: 323.10050189
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)N1C(=O)c2c(C1=O)cccc2)O)O
• Canonical SMILES: CO[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)O)O
• InChI: InChI=1S/C15H17NO7/c1-22-15-10(12(19)11(18)9(6-17)23-15)16-13(20)7-4-2-3-5-8(7)14(16)21/h2-5,9-12,15,17-19H,6H2,1H3/t9-,10-,11-,12-,15-/m1/s1
• InChIKey: DYRBBRIJDAJADF-ACVJOUTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
• Synonyms: Methyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranoside; NSC 350991; Methyl 2-Deoxy-2-N-phthalimido-β-D-glucopyranoside

Database IDs

• CAS Number: 76101-14-9
• PubChem SID: 164229434
• PubChem CID: 11045531

CALCULATED PROPERTIES

• Acid pKa: 12.882033
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.8537366
• LogD (pH = 7.4): -0.85373795
• Log P: -0.8537365
• Molar Refractivity: 76.6248 cm^3
• Polarizability: 29.752705 Å^3
• Polar Surface Area: 116.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Refrigerator