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

• ChemBase ID: 295485
• Molecular Formular: C18H42O21
• Molecular Mass: 594.51348
• Monoisotopic Mass: 594.22185836
• SMILES: C([C@H]1[C@H](C([C@](O1)(CO)O[C@@H]1C(C([C@@H](C(O1)CO[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O)O.O.O.O.O.O
• Canonical SMILES: OC[C@@H]1O[C@@](C([C@@H]1O)O)(CO)O[C@H]1OC(CO[C@H]2OC(CO)[C@@H](C(C2O)O)O)[C@H](C(C1O)O)O.O.O.O.O.O
• InChI: InChI=1S/C18H32O16.5H2O/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18;;;;;/h5-17,19-29H,1-4H2;5*1H2/t5?,6-,7?,8-,9+,10+,11?,12?,13?,14?,15?,16-,17+,18-;;;;;/m0...../s1
• InChIKey: BITMAWRCWSHCRW-SBPPXSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-2-{[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol pentahydrate
• IUPAC Traditional name: (2R,5S)-2-{[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol pentahydrate
• Synonyms: Melitose pentahydrate; D-(+)-Raffinose pentahydrate; D-(+)-棉子糖五水合物

Database IDs

• CAS Number: 17629-30-0
• EC Number: 208-146-9
• MDL Number: MFCD00071590
• Beilstein Number: 4285763
• Merck Index: 148096
• PubChem SID: 180681016
• PubChem CID: 73995049

CALCULATED PROPERTIES

• Acid pKa: 11.695274
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -6.2996707
• LogD (pH = 7.4): -6.2996926
• Log P: -6.2996707
• Molar Refractivity: 101.1874 cm^3
• Polarizability: 42.784054 Å^3
• Polar Surface Area: 268.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-82°C
• Optical Rotation: +105 (c=10 in water)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: LZ5851200
• TSCA Listed: 是

Product Information

• Purity: 99%