1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane

C5H6Cl2O3 — CID 119096809

IUPAC1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane
SMILESClC12CCCC(Cl)(OO1)O2
InChIInChI=1S/C5H6Cl2O3/c6-4-2-1-3-5(7,8-4)10-9-4/h1-3H2
InChIKeyNCVXMDNQXMCWPW-UHFFFAOYSA-N
MW185.01 g/mol
LogP1.93
Rot. Bonds

About 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane

1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane (PubChem CID 119096809) has the molecular formula C5H6Cl2O3 and a molecular weight of 185.01 g/mol. Its IUPAC name is 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane
PubChem CID119096809
Molecular FormulaC5H6Cl2O3
Molecular Weight185.01 g/mol
Exact Mass183.97
IUPAC Name1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane
SMILESClC12CCCC(Cl)(OO1)O2
InChIInChI=1S/C5H6Cl2O3/c6-4-2-1-3-5(7,8-4)10-9-4/h1-3H2
InChIKeyNCVXMDNQXMCWPW-UHFFFAOYSA-N
XLogP1.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.01
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane?
The IUPAC name of 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane (CID 119096809) is 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane.
What is the SMILES notation for 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane?
The canonical SMILES for 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane is ClC12CCCC(Cl)(OO1)O2.
What is the InChIKey of 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane?
The InChIKey is NCVXMDNQXMCWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O3/c6-4-2-1-3-5(7,8-4)10-9-4/h1-3H2.
What are the key properties of 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane?
1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane has a molecular weight of 185.01 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-6,7,8-trioxabicyclo[3.2.1]octane is sourced from PubChem (CID 119096809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).