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

• ChemBase ID: 312868
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C1(C(C(OC(C1O)CO)OC1(OC(C(C1O)O)CO)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2
• InChIKey: CZMRCDWAGMRECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: granulated sugar
• Synonyms: Inulin

Database IDs

• CAS Number: 9005-80-5

CALCULATED PROPERTIES

• Acid pKa: 11.84128
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.5288353
• LogD (pH = 7.4): -4.5288506
• Log P: -4.528835
• Molar Refractivity: 68.7741 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base