4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

• ChemBase ID: 133568
• Molecular Formular: C18H34O16
• Molecular Mass: 506.45296
• Monoisotopic Mass: 506.18468501
• SMILES: C(C1C(C(C(C(O1)OC1C(OC(C(C1O)O)OC(C(CO)O)C(C(CO)O)O)CO)O)O)O)O
• Canonical SMILES: OCC(C(C(C(CO)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)O
• InChI: InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2
• InChIKey: XJCCHWKNFMUJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• IUPAC Traditional name: 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• Synonyms: α-D-Glc-(1→4)-α-D-Glc-(1→4)-D-glucitol; Maltotriitol

Database IDs

• CAS Number: 32860-62-1
• EC Number: 251-265-6
• MDL Number: MFCD00083653
• PubChem SID: 24896919; 162227845
• PubChem CID: 3625615

CALCULATED PROPERTIES

• Acid pKa: 11.879387
• H Acceptors: 16
• H Donor: 12
• LogD (pH = 5.5): -7.2716904
• LogD (pH = 7.4): -7.2717047
• Log P: -7.2716904
• Molar Refractivity: 103.2302 cm^3
• Polarizability: 43.405045 Å^3
• Polar Surface Area: 279.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%