(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane

C7H13ClO2 — CID 55303360

IUPAC(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane
SMILESC[C@H]1CCO[C@@](C)(CCl)O1
InChIInChI=1S/C7H13ClO2/c1-6-3-4-9-7(2,5-8)10-6/h6H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyJFJXOTPDJMSZNT-NKWVEPMBSA-N
MW164.63 g/mol
LogP1.77
Rot. Bonds1

About (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane

(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane (PubChem CID 55303360) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane
PubChem CID55303360
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane
SMILESC[C@H]1CCO[C@@](C)(CCl)O1
InChIInChI=1S/C7H13ClO2/c1-6-3-4-9-7(2,5-8)10-6/h6H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyJFJXOTPDJMSZNT-NKWVEPMBSA-N
XLogP1.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chloromethyl-[1,3]dioxane
CID 4985599
2-(Dichloromethyl)-2-methyl-1,3-dioxane
CID 12529889
2,2-Bis(chloromethyl)-1,3-dioxane
CID 3829870
1-Chloro-2,2-diethoxypropane
CID 350461
2-Chloromethyl-2,4-dimethyl-1,3-dioxane
CID 303687
2-(Chloromethyl)-2,4-dimethyl-1,3-dioxane
CID 303686
(4R,6S)-2-(chloromethyl)-4,6-dimethyl-1,3-dioxane
CID 342240
1-Chloro-2-ethoxy-2-methoxy-propane
CID 571943
2-(Chloromethyl)-4-methyl-1,3-dioxane
CID 252930
2-(Chloromethyl)-4,6-dimethyl-1,3-dioxane
CID 4298801
2-(2-Chloropropyl)-1,3-dioxane
CID 14174420
2-(2-Chloroethyl)-2-(chloromethyl)-1,3-dioxane
CID 44595615

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane?
The IUPAC name of (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane (CID 55303360) is (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane.
What is the SMILES notation for (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane?
The canonical SMILES for (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane is C[C@H]1CCO[C@@](C)(CCl)O1.
What is the InChIKey of (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane?
The InChIKey is JFJXOTPDJMSZNT-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-6-3-4-9-7(2,5-8)10-6/h6H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane?
(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane has a molecular weight of 164.63 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane is sourced from PubChem (CID 55303360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).