6-(3-hydroxypropoxy)hexane-1,2,3,4,5-pentol

• ChemBase ID: 107423
• Molecular Formular: C9H20O7
• Molecular Mass: 240.2509
• Monoisotopic Mass: 240.12090298
• SMILES: OCCCOCC(O)C(O)C(O)C(O)CO
• Canonical SMILES: OCCCOCC(C(C(C(CO)O)O)O)O
• InChI: InChI=1S/C9H20O7/c10-2-1-3-16-5-7(13)9(15)8(14)6(12)4-11/h6-15H,1-5H2
• InChIKey: RZTHEFNJGBQOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxypropoxy)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: 6-(3-hydroxypropoxy)hexane-1,2,3,4,5-pentol
• Synonyms: HYDROXYPROPYLSORBITOL, 85% SOLN

Database IDs

• PubChem SID: 162106049
• PubChem CID: 21917850

CALCULATED PROPERTIES

• Acid pKa: 12.587348
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -3.7170346
• LogD (pH = 7.4): -3.7170374
• Log P: -3.7170346
• Molar Refractivity: 54.3125 cm^3
• Polarizability: 21.961374 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203669

MP Biomedicals Rare Chemical collection