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

• ChemBase ID: 295674
• Molecular Formular: C19H38O12
• Molecular Mass: 458.49782
• Monoisotopic Mass: 458.23632666
• SMILES: CC1[C@@]([C@@](C([C@](O1)(CO)O)(C)O)(C)O[C@H]1C(C([C@](C(O1)CO)(C)O)(C)O)(C)O)(C)O.O
• Canonical SMILES: OCC1O[C@@H](O[C@]2(C)[C@](C)(O)C(C)O[C@](C2(C)O)(O)CO)C(C([C@]1(C)O)(C)O)(C)O.O
• InChI: InChI=1S/C19H36O11.H2O/c1-10-13(2,22)18(7,17(6,26)19(27,9-21)29-10)30-12-15(4,24)16(5,25)14(3,23)11(8-20)28-12;/h10-12,20-27H,8-9H2,1-7H3;1H2/t10?,11?,12-,13+,14+,15?,16?,17?,18+,19+;/m0./s1
• InChIKey: KUZIUYZKXXQCJC-XHPQDGMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,5R)-2-(hydroxymethyl)-3,4,5,6-tetramethyl-4-{[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}oxane-2,3,5-triol hydrate
• IUPAC Traditional name: (2R,4R,5R)-2-(hydroxymethyl)-3,4,5,6-tetramethyl-4-{[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}oxane-2,3,5-triol hydrate
• Synonyms: 4-O-alpha-D-Glucopyranosyl-D-fructose; Maltulose monohydrate; 单麦芽糖 一水合物

Database IDs

• CAS Number: 207511-09-9
• EC Number: 241-578-6
• MDL Number: MFCD00217057
• PubChem SID: 180681205
• PubChem CID: 73995057

CALCULATED PROPERTIES

• Acid pKa: 10.143675
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -2.42881
• LogD (pH = 7.4): -2.429582
• Log P: -2.4287999
• Molar Refractivity: 101.0221 cm^3
• Polarizability: 41.614414 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 125°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%