(2S,3R,4S,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

• ChemBase ID: 295917
• Molecular Formular: C12H24O11
• Molecular Mass: 344.31236
• Monoisotopic Mass: 344.13186159
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11-,12+/m0/s1
• InChIKey: VQHSOMBJVWLPSR-JUUDDBOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• IUPAC Traditional name: (2S,3R,4S,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• Synonyms: 4-O-alpha-D-Glucopyranosyl-D-glucitol; Maltitol; 麦芽糖醇

Database IDs

• CAS Number: 585-88-6
• EC Number: 209-567-0
• MDL Number: MFCD00006600
• Beilstein Number: 89983
• PubChem SID: 180681448
• PubChem CID: 7568072

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -5.5008545
• LogD (pH = 7.4): -5.500863
• Log P: -5.5008545
• Molar Refractivity: 70.8169 cm^3
• Polarizability: 29.590591 Å^3
• Polar Surface Area: 200.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 12.099719

PROPERTIES

Physical Property

• Melting Point: 149-152°C
• Optical Rotation: +107 (c=10 in water)

Safety Information

• RTECS: LZ4394000
• TSCA Listed: 是

Product Information

• Purity: 97%