(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2,4,5-triol

• ChemBase ID: 104407
• Molecular Formular: C12H22O10
• Molecular Mass: 326.29708
• Monoisotopic Mass: 326.1212969
• SMILES: O([C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1
• InChIKey: VSRVRBXGIRFARR-OUEGHFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2,4,5-triol
• Synonyms: NEOHESPERIDOSE; 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose; 2-O-alpha-L-Rhamnosyl-D-glucose; 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose

Database IDs

• CAS Number: 17074-02-1
• EC Number: 241-133-6
• PubChem SID: 162092214
• PubChem CID: 441426
• Chemspider ID: 390159
• Wikipedia Title: Neohesperidose

CALCULATED PROPERTIES

• Acid pKa: 11.269029
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -3.6564655
• LogD (pH = 7.4): -3.6565235
• Log P: -3.6564648
• Molar Refractivity: 66.793 cm^3
• Polarizability: 28.251106 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.662 g/mL

Safety Information

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

Product Information

• Purity: 90%

DETAILS

MP Biomedicals - 02155814

Mixed Isomers Purity: 90%