[(2R,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(4-methylphenyl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase ID: 174182
• Molecular Formular: C21H26O9S
• Molecular Mass: 454.49074
• Monoisotopic Mass: 454.12975341
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)Sc1ccc(cc1)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(Sc2ccc(cc2)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O9S/c1-11-6-8-16(9-7-11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(30-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18+,19+,20-,21?/m1/s1
• InChIKey: XRFOIRMXQHXTRL-IRWSCCLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(4-methylphenyl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R)-3,4,5-tris(acetyloxy)-6-[(4-methylphenyl)sulfanyl]oxan-2-yl]methyl acetate
• Synonyms: 4-Methylphenyl 1-Thio-D-galactopyranoside 2,3,4,6-Tetraacetate; 4-Methylphenyl 2,3,4,6-Tetra-O-acetyl-thio-D-galactopyranoside

Database IDs

• PubChem SID: 164230092
• PubChem CID: 71750548

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.077385
• LogD (pH = 7.4): 2.077385
• Log P: 2.077385
• Molar Refractivity: 108.3672 cm^3
• Polarizability: 44.106014 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystalline Solid
• Melting Point: 106-108°C