(2R,3R,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol

• ChemBase ID: 295913
• Molecular Formular: C7H14O5
• Molecular Mass: 178.18306
• Monoisotopic Mass: 178.08412355
• SMILES: O([C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)C)C
• Canonical SMILES: CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1
• InChIKey: OHWCAVRRXKJCRB-PAMBMQIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol
• Synonyms: Methyl 6-deoxy-alpha-L-mannopyranoside; Methyl alpha-L-rhamnopyranoside; 甲基-α-L-吡喃鼠李糖苷

Database IDs

• CAS Number: 14917-55-6
• EC Number: 238-987-7
• MDL Number: MFCD00067654
• PubChem SID: 180681444
• PubChem CID: 84695

CALCULATED PROPERTIES

• Acid pKa: 12.225223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2425028
• LogD (pH = 7.4): -1.2425092
• Log P: -1.2425027
• Molar Refractivity: 39.1309 cm^3
• Polarizability: 16.30861 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%