2-[(2R,4S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 161486
• Molecular Formular: C35H33NO6
• Molecular Mass: 563.63962
• Monoisotopic Mass: 563.23078778
• SMILES: [C@H]1(C([C@@H](OC(C1)COCc1ccccc1)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
• Canonical SMILES: O=C1N(C2[C@@H](OCc3ccccc3)CC(O[C@H]2OCc2ccccc2)COCc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C35H33NO6/c37-33-29-18-10-11-19-30(29)34(38)36(33)32-31(40-22-26-14-6-2-7-15-26)20-28(24-39-21-25-12-4-1-5-13-25)42-35(32)41-23-27-16-8-3-9-17-27/h1-19,28,31-32,35H,20-24H2/t28?,31-,32?,35+/m0/s1
• InChIKey: SRENHNTZHHIUHN-FCQVNQHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2R,4S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl]isoindole-1,3-dione
• Synonyms: Benzyl 2-Deoxy-2-phthalimido-4-deoxy-3,6-di-O-benzyl-β-D-glucopyranoside

Database IDs

• PubChem SID: 162255621
• PubChem CID: 71313805

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.2962303
• LogD (pH = 7.4): 6.2962303
• Log P: 6.2962303
• Molar Refractivity: 158.8679 cm^3
• Polarizability: 61.510864 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil