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

• ChemBase ID: 69854
• Molecular Formular: C18H42O21
• Molecular Mass: 594.51348
• Monoisotopic Mass: 594.22185836
• SMILES: OC[C@H]1OC(OC[C@H]2OC(O[C@@]3(CO)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.O.O.O.O.O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC1O[C@H](COC2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)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+;;;;;/m1...../s1
• InChIKey: BITMAWRCWSHCRW-XRZHKTLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol pentahydrate
• IUPAC Traditional name: (3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol pentahydrate
• Synonyms: D-(+)-Raffinose pentahydrate

Database IDs

• CAS Number: 17629-30-0
• MDL Number: MFCD00071590
• PubChem SID: 162035579
• PubChem CID: 46223008

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%