1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane

C6H12O3P+ — CID 23415185

IUPAC1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
SMILESCC12CO[P+](C)(OC1)OC2
InChIInChI=1S/C6H12O3P/c1-6-3-7-10(2,8-4-6)9-5-6/h3-5H2,1-2H3/q+1
InChIKeyYEDZFVHJTDWYOR-UHFFFAOYSA-N
MW163.13 g/mol
LogP1.46
Rot. Bonds

About 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane

1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane (PubChem CID 23415185) has the molecular formula C6H12O3P+ and a molecular weight of 163.13 g/mol. Its IUPAC name is 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
PubChem CID23415185
Molecular FormulaC6H12O3P+
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Name1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
SMILESCC12CO[P+](C)(OC1)OC2
InChIInChI=1S/C6H12O3P/c1-6-3-7-10(2,8-4-6)9-5-6/h3-5H2,1-2H3/q+1
InChIKeyYEDZFVHJTDWYOR-UHFFFAOYSA-N
XLogP1.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
The IUPAC name of 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane (CID 23415185) is 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
The canonical SMILES for 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane is CC12CO[P+](C)(OC1)OC2.
What is the InChIKey of 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
The InChIKey is YEDZFVHJTDWYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3P/c1-6-3-7-10(2,8-4-6)9-5-6/h3-5H2,1-2H3/q+1.
What are the key properties of 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane has a molecular weight of 163.13 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane is sourced from PubChem (CID 23415185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).