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

• ChemBase ID: 159102
• Molecular Formular: C20H21NO9
• Molecular Mass: 419.38204
• Monoisotopic Mass: 419.12163126
• SMILES: C1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1C[C@H](OC(=O)C)[C@@H]([C@@H](O1)OC(=O)C)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C20H21NO9/c1-10(22)27-9-13-8-16(28-11(2)23)17(20(30-13)29-12(3)24)21-18(25)14-6-4-5-7-15(14)19(21)26/h4-7,13,16-17,20H,8-9H2,1-3H3/t13-,16-,17+,20+/m0/s1
• InChIKey: KLEJARSCWMKSCH-FVINJOMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4S,5R,6S)-4,6-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,4S,5R,6S)-4,6-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• Synonyms: 2,4-Dideoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-xylo-hexopyranose 1,3,6-Triacetate; Acetyl 2-Deoxy-2-phthalimido-4-deoxy-3,6-di-O-acetyl-β-D-glucopyranoside

Database IDs

• CAS Number: 1260591-45-4
• PubChem SID: 162253237
• PubChem CID: 71312798

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.51680785
• LogD (pH = 7.4): 0.51680785
• Log P: 0.51680785
• Molar Refractivity: 98.231 cm^3
• Polarizability: 38.750343 Å^3
• Polar Surface Area: 125.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Foam