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

• ChemBase ID: 295395
• Molecular Formular: C12H24O12
• Molecular Mass: 360.31176
• Monoisotopic Mass: 360.12677621
• 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.O
• Canonical SMILES: OCC1O[C@H](O)C(C([C@@H]1O[C@H]1OC(CO)[C@H](C(C1O)O)O)O)O.O
• InChI: InChI=1S/C12H22O11.H2O/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;1H2/t3?,4?,5-,6?,7?,8?,9?,10-,11+,12-;/m1./s1
• InChIKey: WSVLPVUVIUVCRA-HRZSBMRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R)-2-(hydroxymethyl)-6-{[(3S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• IUPAC Traditional name: (3S,6R)-2-(hydroxymethyl)-6-{[(3S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• Synonyms: 4-O-alpha-Glucopyranosyl-D-glucose monohydrate; D-(+)-Maltose monohydrate; D-(+)-麦芽糖一水合物

Database IDs

• CAS Number: 6363-53-7
• EC Number: 200-716-5
• MDL Number: MFCD00149343
• Beilstein Number: 5784659
• Merck Index: 145714
• PubChem SID: 180680926
• PubChem CID: 73995033

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

• Solubility: Soluble in water. Slightly soluble in alcohol. Insoluble in ether
• Melting Point: ca 120°C dec.
• Optical Rotation: +130 (c=2 in water, 24h)

Safety Information

• RTECS: OO5250000
• TSCA Listed: 是

Product Information

• Purity: 95%