(2S,4S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 175345
• Molecular Formular: C18H26O11
• Molecular Mass: 418.39244
• Monoisotopic Mass: 418.14751165
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)OC1[C@H]([C@@H](C(O[C@H]1Oc1ccccc1)CO)O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](Oc2ccccc2)C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O
• InChI: InChI=1S/C18H26O11/c19-6-9-11(21)13(23)15(25)17(27-9)29-16-14(24)12(22)10(7-20)28-18(16)26-8-4-2-1-3-5-8/h1-5,9-25H,6-7H2/t9?,10?,11-,12-,13+,14+,15?,16?,17+,18-/m1/s1
• InChIKey: HZBDFWODSOWBBP-HPSODPTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,4S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 4-Nitrophenyl β-Sophoroside; 4-Nitrophenyl 2-O-β-D-Glucopyranosyl-β-D-glucopyranoside

Database IDs

• CAS Number: 16790-33-3
• PubChem SID: 164231255
• PubChem CID: 71751095

CALCULATED PROPERTIES

• Acid pKa: 12.089748
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -2.3692234
• LogD (pH = 7.4): -2.3692322
• Log P: -2.3692234
• Molar Refractivity: 92.5966 cm^3
• Polarizability: 38.391117 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 245-250°C