3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

C9H14Cl2O4 — CID 59016871

IUPAC3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESClCC1OCC2(CO1)COC(CCl)OC2
InChIInChI=1S/C9H14Cl2O4/c10-1-7-12-3-9(4-13-7)5-14-8(2-11)15-6-9/h7-8H,1-6H2
InChIKeySBRODFOJXPEBSO-UHFFFAOYSA-N
MW257.11 g/mol
LogP1.20
Rot. Bonds2

About 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane

3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 59016871) has the molecular formula C9H14Cl2O4 and a molecular weight of 257.11 g/mol. Its IUPAC name is 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID59016871
Molecular FormulaC9H14Cl2O4
Molecular Weight257.11 g/mol
Exact Mass256.03
IUPAC Name3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESClCC1OCC2(CO1)COC(CCl)OC2
InChIInChI=1S/C9H14Cl2O4/c10-1-7-12-3-9(4-13-7)5-14-8(2-11)15-6-9/h7-8H,1-6H2
InChIKeySBRODFOJXPEBSO-UHFFFAOYSA-N
XLogP1.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Dichloromethyl)-5,5-dimethyl-1,3-dioxane
CID 76322778
3,9-Bis(2-chloroethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 11173654
3-(Chloromethyl)-9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 20657640
3,9-Bis(trichloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 3427869
2-Tert-butyl-5-chloro-1,3-dioxane
CID 10241377
5,5,5',5'-Tetrakis(chloromethyl)-2,2'-bi-1,3-dioxane
CID 71388553

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 59016871) is 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is ClCC1OCC2(CO1)COC(CCl)OC2.
What is the InChIKey of 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is SBRODFOJXPEBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O4/c10-1-7-12-3-9(4-13-7)5-14-8(2-11)15-6-9/h7-8H,1-6H2.
What are the key properties of 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 257.11 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(chloromethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 59016871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).