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

• ChemBase ID: 111652
• Molecular Formular: C20H36O14
• Molecular Mass: 500.49144
• Monoisotopic Mass: 500.21050583
• SMILES: CC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)COC1C(C(C(CO1)O)OC)O)O)OC)O)O
• Canonical SMILES: COC1C(O)C(COC2OCC(C(C2O)OC)O)OC(C1O)OC1C(O)C(C)OC(C1O)CO
• InChI: InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3
• InChIKey: SATHPVQTSSUFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 9036-66-2
• EC Number: 232-910-0
• PubChem SID: 162089697
• PubChem CID: 24847856

CALCULATED PROPERTIES

• Acid pKa: 11.93431
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -3.7768238
• LogD (pH = 7.4): -3.7768362
• Log P: -3.7768235
• Molar Refractivity: 107.6788 cm^3
• Polarizability: 45.090168 Å^3
• Polar Surface Area: 206.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220244

MP Biomedicals Rare Chemical collection