(2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanal

• ChemBase ID: 130216
• Molecular Formular: C10H18O9
• Molecular Mass: 282.24452
• Monoisotopic Mass: 282.09508216
• SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)[C@@H]([C@H](C=O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1
• InChIKey: SQNRKWHRVIAKLP-RSZZQXBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanal
• IUPAC Traditional name: xylobiose
• Synonyms: Xylobiose

Database IDs

• CAS Number: 6860-47-5
• PubChem SID: 162224496
• PubChem CID: 160873
• Chemspider ID: 141332
• MeSH Name: xylobiose
• Wikipedia Title: Xylobiose

CALCULATED PROPERTIES

• Acid pKa: 11.683949
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -4.0785265
• LogD (pH = 7.4): -4.078549
• Log P: -4.0785265
• Molar Refractivity: 57.8339 cm^3
• Polarizability: 24.035213 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false