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

• ChemBase ID: 104000
• Molecular Formular: C11H20O10
• Molecular Mass: 312.2705
• Monoisotopic Mass: 312.10564684
• SMILES: O=C[C@@H](O)[C@H](O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H](C=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C11H20O10/c12-1-4(15)10(5(16)2-13)21-11-9(19)8(18)7(17)6(3-14)20-11/h1,4-11,13-19H,2-3H2/t4-,5-,6-,7+,8+,9-,10+,11+/m1/s1
• InChIKey: ZTTRCZJSZGZSTB-XGWBRSPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R)-2,4,5-trihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
• IUPAC Traditional name: (2S,3R,4R)-2,4,5-trihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal
• Synonyms: 3-O-β-D-GALACTO-PYRANOSYL-D-ARABINOSE

Database IDs

• CAS Number: 6057-48-3
• PubChem SID: 162090978
• PubChem CID: 193417

CALCULATED PROPERTIES

• Acid pKa: 11.681078
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -4.7088614
• LogD (pH = 7.4): -4.708884
• Log P: -4.7088614
• Molar Refractivity: 63.7964 cm^3
• Polarizability: 26.550402 Å^3
• Polar Surface Area: 177.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02153924

Crystalline