(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-pentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305361
• Molecular Formular: C17H26O7
• Molecular Mass: 342.38414
• Monoisotopic Mass: 342.16785317
• SMILES: c1(cc(cc(c1)CCCCC)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: CCCCCc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)O
• InChI: InChI=1S/C17H26O7/c1-2-3-4-5-10-6-11(19)8-12(7-10)23-17-16(22)15(21)14(20)13(9-18)24-17/h6-8,13-22H,2-5,9H2,1H3/t13-,14-,15+,16-,17-/m1/s1
• InChIKey: MWVXDTUYXNKDPO-NQNKBUKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-pentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-pentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 11-Dehydroxygrevilloside B

Database IDs

• CAS Number: 197307-49-6

CALCULATED PROPERTIES

• Acid pKa: 9.527843
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.3897027
• LogD (pH = 7.4): 1.3865391
• Log P: 1.3897431
• Molar Refractivity: 85.6094 cm^3
• Polarizability: 34.32162 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder