1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane

C12H20O5 — CID 59660768

IUPAC1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC1(COCC23COC(C)(OC2)OC3)COC1
InChIInChI=1S/C12H20O5/c1-10(3-13-4-10)5-14-6-12-7-15-11(2,16-8-12)17-9-12/h3-9H2,1-2H3
InChIKeyHGJWNICGMGWHNX-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.78
Rot. Bonds4

About 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane

1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 59660768) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID59660768
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC1(COCC23COC(C)(OC2)OC3)COC1
InChIInChI=1S/C12H20O5/c1-10(3-13-4-10)5-14-6-12-7-15-11(2,16-8-12)17-9-12/h3-9H2,1-2H3
InChIKeyHGJWNICGMGWHNX-UHFFFAOYSA-N
XLogP0.78
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane (CID 59660768) is 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane is CC1(COCC23COC(C)(OC2)OC3)COC1.
What is the InChIKey of 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is HGJWNICGMGWHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-10(3-13-4-10)5-14-6-12-7-15-11(2,16-8-12)17-9-12/h3-9H2,1-2H3.
What are the key properties of 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 244.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-methyloxetan-3-yl)methoxymethyl]-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 59660768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).