3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol

C6H10Cl2O4 — CID 12659615

IUPAC3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol
SMILESOC1OC(CCl)C(O)OC1CCl
InChIInChI=1S/C6H10Cl2O4/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-6,9-10H,1-2H2
InChIKeyOWWRQJHWBSJURG-UHFFFAOYSA-N
MW217.05 g/mol
LogP-0.12
Rot. Bonds2

About 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol

3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol (PubChem CID 12659615) has the molecular formula C6H10Cl2O4 and a molecular weight of 217.05 g/mol. Its IUPAC name is 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol.

Molecular Properties

Compound Name3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol
PubChem CID12659615
Molecular FormulaC6H10Cl2O4
Molecular Weight217.05 g/mol
Exact Mass216.00
IUPAC Name3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol
SMILESOC1OC(CCl)C(O)OC1CCl
InChIInChI=1S/C6H10Cl2O4/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-6,9-10H,1-2H2
InChIKeyOWWRQJHWBSJURG-UHFFFAOYSA-N
XLogP-0.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5S,6S)-6-(chloromethyl)oxane-2,3,4,5-tetrol
CID 12790194
(2R,3R,4R,5R,6R)-5-chloro-6-(chloromethyl)oxane-2,3,4-triol
CID 131218972
(2R,5S)-6-(hydroxymethyl)-1,4-dioxane-2,3,5-triol
CID 129307305
[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methanol
CID 55301080
(2S,3R,5S)-2-(chloromethyl)-5-methyloxolane-3,4-diol
CID 88976562
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(2R,3S,4S,5S)-2-(chloromethyl)-5-(methoxymethyl)oxolane-3,4-diol
CID 131010758
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
CID 118225421
(4R,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol
CID 172641831
(2S,3R,4R,5S)-2-(chloromethyl)oxane-3,4,5-triol
CID 18632305

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol?
The IUPAC name of 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol (CID 12659615) is 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol.
What is the SMILES notation for 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol?
The canonical SMILES for 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol is OC1OC(CCl)C(O)OC1CCl.
What is the InChIKey of 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol?
The InChIKey is OWWRQJHWBSJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O4/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-6,9-10H,1-2H2.
What are the key properties of 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol?
3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol has a molecular weight of 217.05 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(chloromethyl)-1,4-dioxane-2,5-diol is sourced from PubChem (CID 12659615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).