(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-2-methyl-6-(methylsulfanyl)oxan-3-yl acetate

• ChemBase ID: 104017
• Molecular Formular: C13H20O7S
• Molecular Mass: 320.3587
• Monoisotopic Mass: 320.09297398
• SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)SC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CS[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H20O7S/c1-6-10(18-7(2)14)11(19-8(3)15)12(20-9(4)16)13(17-6)21-5/h6,10-13H,1-5H3/t6-,10+,11+,12-,13+/m0/s1
• InChIKey: JOLBZRHXWOHZNS-MCNNAKBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-2-methyl-6-(methylsulfanyl)oxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-2-methyl-6-(methylsulfanyl)oxan-3-yl acetate
• Synonyms: METHYL 6-DEOXY-1-THIO-2,3,4-TRI-O-ACETYL-β-L-GALACTOPYRANOSIDE

Database IDs

• CAS Number: 84635-54-1
• PubChem SID: 162091549
• PubChem CID: 14131721

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7918647
• LogD (pH = 7.4): 0.7918647
• Log P: 0.7918647
• Molar Refractivity: 72.7056 cm^3
• Polarizability: 30.18906 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02153970

Purity: ≥98%