(3R,4S,6S)-2-methyl-6-(phenylsulfanyl)oxane-3,4,5-triol

• ChemBase ID: 176669
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: C1([C@@H]([C@H](C([C@@H](O1)Sc1ccccc1)O)O)O)C
• Canonical SMILES: OC1[C@@H](OC([C@@H]([C@H]1O)O)C)Sc1ccccc1
• InChI: InChI=1S/C12H16O4S/c1-7-9(13)10(14)11(15)12(16-7)17-8-5-3-2-4-6-8/h2-7,9-15H,1H3/t7?,9-,10-,11?,12-/m0/s1
• InChIKey: YBOVKFRFMWFKCC-XEVFUKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,6S)-2-methyl-6-(phenylsulfanyl)oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,6S)-2-methyl-6-(phenylsulfanyl)oxane-3,4,5-triol
• Synonyms: Phenyl 6-Deoxy-1-thio-α-L-mannopyranoside; Phenyl 1-Thio-α-L-rhamnopyranoside

Database IDs

• CAS Number: 131724-82-8
• PubChem SID: 164232579
• PubChem CID: 71751648

CALCULATED PROPERTIES

• Acid pKa: 12.491206
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8463719
• LogD (pH = 7.4): 0.8463684
• Log P: 0.8463719
• Molar Refractivity: 65.1763 cm^3
• Polarizability: 26.276506 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Methanol
• Apperance: White Solid
• Melting Point: 98°C