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

• ChemBase ID: 303206
• Molecular Formular: C20H40O12
• Molecular Mass: 472.5244
• Monoisotopic Mass: 472.25197672
• SMILES: C[C@@]1(C(O[C@@](C(C1(C)O)(C)O)(C)O[C@@]1(C(O[C@](C(C1(C)O)(C)O)(C)O)CO)C)CO)O.O
• Canonical SMILES: OCC1O[C@](C)(O)C(C([C@]1(C)O[C@]1(C)OC(CO)[C@](C(C1(C)O)(C)O)(C)O)(C)O)(C)O.O
• InChI: InChI=1S/C20H38O11.H2O/c1-13(23)11(9-21)30-20(8,18(6,27)15(13,3)24)31-14(2)12(10-22)29-19(7,28)17(5,26)16(14,4)25;/h11-12,21-28H,9-10H2,1-8H3;1H2/t11?,12?,13-,14+,15?,16?,17?,18?,19-,20-;/m0./s1
• InChIKey: ADSMEBQQRRSONL-WEJKPBOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64044-51-5
• EC Number: 200-559-2
• MDL Number: MFCD00150747
• Beilstein Number: 3768231
• Merck Index: 145343

CALCULATED PROPERTIES

• Acid pKa: 10.977304
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -2.5237908
• LogD (pH = 7.4): -2.5239043
• Log P: -2.5237894
• Molar Refractivity: 106.2095 cm^3
• Polarizability: 43.431366 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: ca 218°C dec.
• Density: 1.525

Safety Information

• RTECS: OD9625000
• TSCA Listed: 是