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

• ChemBase ID: 295186
• Molecular Formular: C12H24O12
• Molecular Mass: 360.31176
• Monoisotopic Mass: 360.12677621
• SMILES: C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)O)CO)O)O)O)O.O
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)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+;/m0./s1
• InChIKey: WSVLPVUVIUVCRA-SIQISOGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• IUPAC Traditional name: (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• Synonyms: alpha-D-Lactose monohydrate; α-D-乳糖单水合物

Database IDs

• CAS Number: 64044-51-5
• EC Number: 200-559-2
• MDL Number: MFCD00150747
• Beilstein Number: 3768231
• Merck Index: 145343
• PubChem SID: 180680717
• PubChem CID: 73995013

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: 207-211°C dec.
• Density: 1.525
• Optical Rotation: +52 (c=4.5 in water, 22h)

Safety Information

• RTECS: OD9625000
• TSCA Listed: 是

Product Information

• Purity: 97%