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

• ChemBase ID: 173523
• Molecular Formular: C19H21NO7S
• Molecular Mass: 407.43754
• Monoisotopic Mass: 407.10387302
• SMILES: C1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)SC)N1C(=O)c2c(C1=O)cccc2)OC(=O)C
• Canonical SMILES: CS[C@@H]1O[C@@H](COC(=O)C)C[C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OC(=O)C
• InChI: InChI=1S/C19H21NO7S/c1-10(21)25-9-12-8-15(26-11(2)22)16(19(27-12)28-3)20-17(23)13-6-4-5-7-14(13)18(20)24/h4-7,12,15-16,19H,8-9H2,1-3H3/t12-,15-,16+,19-/m0/s1
• InChIKey: YYWBUGQGRWKBTC-XJTZBENFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4S,5R,6S)-4-(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,4S,5R,6S)-4-(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
• Synonyms: Methyl 2-Deoxy-2-phthalimido-4-deoxy-3',6'-O-diacetyl-1-thio-β-D-glucopyranoside

Database IDs

• PubChem SID: 164229433
• PubChem CID: 71750283

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4298002
• LogD (pH = 7.4): 1.4298002
• Log P: 1.4298002
• Molar Refractivity: 99.9509 cm^3
• Polarizability: 39.103825 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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