1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane

C16H26O7 — CID 118441365

IUPAC1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12OCC(CCCOCC34COC(C)(OC3)OC4)(CO1)CO2
InChIInChI=1S/C16H26O7/c1-13-18-7-15(8-19-13,9-20-13)4-3-5-17-6-16-10-21-14(2,22-11-16)23-12-16/h3-12H2,1-2H3
InChIKeyPSUVNLKHKFBWSJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.26
Rot. Bonds6

About 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane

1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 118441365) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID118441365
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12OCC(CCCOCC34COC(C)(OC3)OC4)(CO1)CO2
InChIInChI=1S/C16H26O7/c1-13-18-7-15(8-19-13,9-20-13)4-3-5-17-6-16-10-21-14(2,22-11-16)23-12-16/h3-12H2,1-2H3
InChIKeyPSUVNLKHKFBWSJ-UHFFFAOYSA-N
XLogP1.26
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane (CID 118441365) is 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane is CC12OCC(CCCOCC34COC(C)(OC3)OC4)(CO1)CO2.
What is the InChIKey of 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is PSUVNLKHKFBWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-13-18-7-15(8-19-13,9-20-13)4-3-5-17-6-16-10-21-14(2,22-11-16)23-12-16/h3-12H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane?
1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 330.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]propyl]-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118441365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).