(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol; propan-2-ol

• ChemBase ID: 173879
• Molecular Formular: C10H22O7
• Molecular Mass: 254.27748
• Monoisotopic Mass: 254.13655304
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)O)O)O.CC(C)O
• Canonical SMILES: CC(O)C.CO[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C7H14O6.C3H8O/c1-12-7-6(11)5(10)4(9)3(2-8)13-7;1-3(2)4/h3-11H,2H2,1H3;3-4H,1-2H3/t3-,4-,5+,6+,7-;/m1./s1
• InChIKey: WVMPTGPZDFFKLG-FENPOVTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol; propan-2-ol
• IUPAC Traditional name: isopropyl alcohol; methyl β-D-mannoside
• Synonyms: Methyl β-D-Mannopyranoside 2-Propanol; Methyl β-D-Mannopyranoside Isopropylate

Database IDs

• CAS Number: 911673-07-9
• PubChem SID: 164229789
• PubChem CID: 71750417

CALCULATED PROPERTIES

• Acid pKa: 12.211393
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2894127
• LogD (pH = 7.4): -2.2894194
• Log P: -2.2894127
• Molar Refractivity: 40.6746 cm^3
• Polarizability: 17.016506 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Low-MeltingSolid

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Hygroscopic