(2R,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

• ChemBase ID: 125190
• Molecular Formular: C18H32O15
• Molecular Mass: 488.43768
• Monoisotopic Mass: 488.17412032
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O
• InChI: InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
• InChIKey: HWHQUWQCBPAQQH-BWRPKUOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: 2-fucosyllactose
• Synonyms: 2'FL; 2'-Fucosyllactose

Database IDs

• CAS Number: 41263-94-9
• PubChem SID: 162219540
• PubChem CID: 170484
• Wikipedia Title: 2'-Fucosyllactose

CALCULATED PROPERTIES

• Acid pKa: 11.606299
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -6.0631223
• LogD (pH = 7.4): -6.063149
• Log P: -6.063122
• Molar Refractivity: 100.6285 cm^3
• Polarizability: 42.161884 Å^3
• Polar Surface Area: 256.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 240.0 g/L (in water)
• Density: 1.681 g/cm^3
• pKa: 11.9

Safety Information

• Safety Statements: R