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

• ChemBase ID: 159682
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)OCC=C)N1C(=O)c2c(C1=O)cccc2)O)O
• Canonical SMILES: C=CCO[C@@H]1OC(CO)[C@H]([C@@H](C1N1C(=O)c2c(C1=O)cccc2)O)O
• InChI: InChI=1S/C17H19NO7/c1-2-7-24-17-12(14(21)13(20)11(8-19)25-17)18-15(22)9-5-3-4-6-10(9)16(18)23/h2-6,11-14,17,19-21H,1,7-8H2/t11?,12?,13-,14-,17-/m1/s1
• InChIKey: ZPZAUIIISMQKHG-BIBNWMFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(prop-2-en-1-yloxy)oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(prop-2-en-1-yloxy)oxan-3-yl]isoindole-1,3-dione
• Synonyms: 2-Propenyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranoside; Allyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranoside

Database IDs

• CAS Number: 114853-29-1
• PubChem SID: 162253817
• PubChem CID: 46780122

CALCULATED PROPERTIES

• Acid pKa: 12.882017
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.12248673
• LogD (pH = 7.4): -0.12248815
• Log P: -0.12248672
• Molar Refractivity: 85.7875 cm^3
• Polarizability: 33.139305 Å^3
• Polar Surface Area: 116.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Brown Solid