5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol

• ChemBase ID: 108822
• Molecular Formular: C20H36O16
• Molecular Mass: 532.49024
• Monoisotopic Mass: 532.20033507
• SMILES: COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC)C(O)C3O)C(O)C2O)C(O)C1O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)O)OC)C(C(C1OC1OC(CO)C(C(C1O)O)OC)O)O
• InChI: InChI=1S/C20H36O16/c1-30-15-6(3-21)33-19(13(28)9(15)24)36-17-8(5-23)34-20(14(29)11(17)26)35-16-7(4-22)32-18(31-2)12(27)10(16)25/h6-29H,3-5H2,1-2H3
• InChIKey: HYRUXGRHTJRKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
• IUPAC Traditional name: 5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
• Synonyms: GALACTAN

Database IDs

• CAS Number: 39300-87-3
• PubChem SID: 162094466
• PubChem CID: 20758205

CALCULATED PROPERTIES

• Acid pKa: 11.79776
• H Acceptors: 16
• H Donor: 9
• LogD (pH = 5.5): -5.187958
• LogD (pH = 7.4): -5.187975
• Log P: -5.1879573
• Molar Refractivity: 110.2524 cm^3
• Polarizability: 46.50861 Å^3
• Polar Surface Area: 246.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false