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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Related Compounds

1,1-dichlorocyclobutane;hydrofluoride
CID 174902728
(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane
CID 11819178
1,1,2,2,3,3-hexachlorocyclohexane
CID 22272158
2,6-dichloro-2,6-difluorocyclohexane-1,1-diol
CID 18970970
1-chloro-1-methylcyclotridecane
CID 71082065
(2-chlorooxan-2-yl)silane
CID 123341870
2,2,6-trichloro-6-fluorocyclohexane-1,1-diol
CID 18970946
1,1-dichlorocyclopentane;dihydrochloride
CID 146484844
7,8-dioxatricyclo[4.1.1.01,6]octane
CID 20556505
1,1-dichlorocyclooctane
CID 13066177
(1S,6R)-2,2,6-trichloro-7-oxabicyclo[4.1.0]heptane-1-carboxamide
CID 51381490
8-methyl-10,11,12-trioxatricyclo[4.3.2.11,6]dodecane
CID 138502243

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).