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

• ChemBase ID: 295329
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C(C1[C@H](C(C([C@@H](O1)O[C@@H]1C(O[C@H](C(C1O)O)O)CO)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](O)C(C([C@@H]1O[C@@H]1OC(CO)[C@H](C(C1O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6?,7?,8?,9?,10-,11-,12+/m1/s1
• InChIKey: GUBGYTABKSRVRQ-YHPGEDCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-2-(hydroxymethyl)-6-{[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (3S,6S)-2-(hydroxymethyl)-6-{[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
• Synonyms: 4-O-beta-Glucopyranosyl-D-glucose; D-(+)-Cellobiose; D-(+)-纤维二糖

Database IDs

• CAS Number: 528-50-7
• EC Number: 208-436-5
• MDL Number: MFCD00136034
• Beilstein Number: 93795
• Merck Index: 141961
• PubChem SID: 180680860
• PubChem CID: 6409631

CALCULATED PROPERTIES

• Acid pKa: 11.2543745
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034354
• Log P: -4.703375
• Molar Refractivity: 68.3367 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 234°C dec.
• Optical Rotation: +34 (c=10 in water, 15h)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98+%