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

• ChemBase ID: 295549
• Molecular Formular: C12H26O13
• Molecular Mass: 378.32704
• Monoisotopic Mass: 378.13734089
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O)O.O.O
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O.O.O
• InChI: InChI=1S/C12H22O11.2H2O/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12;;/h3-20H,1-2H2;2*1H2/t3-,4+,5-,6+,7+,8-,9-,10+,11-,12+
• InChIKey: DPVHGFAJLZWDOC-NYAOJISMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol dihydrate
• IUPAC Traditional name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol dihydrate
• Synonyms: alpha-D-Glucopyranosyl-alpha-D-glucopyranoside; D-(+)-Trehalose dihydrate; D-(+)-海藻糖.二水合物

Database IDs

• CAS Number: 6138-23-4
• EC Number: 202-739-6
• MDL Number: MFCD00071594
• Beilstein Number: 5322018
• Merck Index: 149580
• PubChem SID: 180681080
• PubChem CID: 73995053

CALCULATED PROPERTIES

• Acid pKa: 11.905896
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703375
• LogD (pH = 7.4): -4.703388
• 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: 97-99°C
• Optical Rotation: +179 (c=2 in water)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 99%