1,3-DIOXANE-5,5-DIMETHANOL
Product Information
Molecular Formula
C6H12O4
Molecular Weight
148.16
Description
1,3-DIOXANE-5,5-DIMETHANOL, ubiquitously employed within the realm of biomedicine, caters predominantly to pharmaceutical exigencies. As an important fulcrum for specific antiviral therapies, its role is to promote research and development of antiviral drugs.
Synonyms
CYCLIC PENTAERYTHRITOL MONOFORMAL; 1,3-DIOXANE-5,5-DIMETHANOL; 1,3-DIOXANE-5,5-DIMETHANOL, TECH., 90%; PENTAERYTHRITOL CYCLIC MONOFORMAL); Ai3-23522; Einecs 228-329-7
IUPAC Name
[5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
SMILES
C1C(COCO1)(CO)CO
InChI
InChI=1S/C6H12O4/c7-1-6(2-8)3-9-5-10-4-6/h7-8H,1-5H2
InChI Key
ZTISUHQLYYPYFA-UHFFFAOYSA-N
Melting Point
58-60 °C (lit.)
Flash Point
Not applicable
Purity
0.9
Computed Properties
XLogP3
-1.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
148.07355886 g/mol
Monoisotopic Mass
148.07355886 g/mol
Topological Polar Surface Area
58.9Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
91.9
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
