[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate

• ChemBase ID: 173525
• Molecular Formular: C21H23NO10
• Molecular Mass: 449.40802
• Monoisotopic Mass: 449.13219594
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC)N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H23NO10/c1-10(23)29-9-15-17(30-11(2)24)18(31-12(3)25)16(21(28-4)32-15)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3/t15-,16-,17-,18-,21-/m1/s1
• InChIKey: XNOVFZQMJSRWNJ-PDOZGGDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate
• Synonyms: Methyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranoside 3,4,6-Triacetate; Methyl 2-Deoxy-2-phthalimido-β-D-glucopyranoside Triacetate; Methyl 2-Deoxy-2-N-phthalimido-3,4,6-tri-O-acetyl-β-D-glucopyranoside

Database IDs

• CAS Number: 76101-13-8
• PubChem SID: 164229435
• PubChem CID: 13831920

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.4696397
• LogD (pH = 7.4): 0.4696397
• Log P: 0.4696397
• Molar Refractivity: 104.0793 cm^3
• Polarizability: 41.324646 Å^3
• Polar Surface Area: 134.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 150-155°C

Safety Information

• Storage Condition: Refrigerator