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

• ChemBase ID: 173540
• Molecular Formular: C29H29NO7
• Molecular Mass: 503.54306
• Monoisotopic Mass: 503.19440227
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OC)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)O
• Canonical SMILES: CO[C@@H]1O[C@@H](COCc2ccccc2)[C@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)O
• InChI: InChI=1S/C29H29NO7/c1-34-29-24(30-27(32)21-14-8-9-15-22(21)28(30)33)26(36-17-20-12-6-3-7-13-20)25(31)23(37-29)18-35-16-19-10-4-2-5-11-19/h2-15,23-26,29,31H,16-18H2,1H3/t23-,24-,25-,26-,29-/m1/s1
• InChIKey: LYGWWXBDCFGNEC-ZOLYYXPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxy-2-methoxyoxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2R,3R,4R,5S,6R)-4-(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
• Synonyms: Methyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3,6-bis-O-(phenylmethyl)-β-D-glucopyranoside; Methyl 3,6-Di-O-benzyl-2-deoxy-2-N-phthalimido-β-D-glucopyranoside

Database IDs

• CAS Number: 97242-79-0
• PubChem SID: 164229450
• PubChem CID: 11641889

CALCULATED PROPERTIES

• Acid pKa: 13.078057
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.8814626
• LogD (pH = 7.4): 3.8814619
• Log P: 3.8814628
• Molar Refractivity: 135.3524 cm^3
• Polarizability: 52.566654 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false