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

• ChemBase ID: 287481
• Molecular Formular: C18H32O16
• Molecular Mass: 504.43708
• Monoisotopic Mass: 504.16903494
• SMILES: O[C@H]1C(O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](COC2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@@H](O)[C@@H]1O
• 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
• InChI: InChI=1S/C18H32O16/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/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1
• InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 512-69-6
• MDL Number: MFCD00006630
• PubChem SID: 180673012
• PubChem CID: 10542

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

Product Information

• Purity: 95+%