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

C13H20O6 — CID 10730877

IUPACmethyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate
SMILESCOC(=O)CC(=O)CCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C13H20O6/c1-12-7-17-13(18-8-12,19-9-12)5-3-4-10(14)6-11(15)16-2/h3-9H2,1-2H3
InChIKeyPYOSVWUZHGOAOY-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.03
Rot. Bonds6

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

methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate (PubChem CID 10730877) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate
PubChem CID10730877
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate
SMILESCOC(=O)CC(=O)CCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C13H20O6/c1-12-7-17-13(18-8-12,19-9-12)5-3-4-10(14)6-11(15)16-2/h3-9H2,1-2H3
InChIKeyPYOSVWUZHGOAOY-UHFFFAOYSA-N
XLogP1.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate?
The IUPAC name of methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate (CID 10730877) is methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate.
What is the SMILES notation for methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate?
The canonical SMILES for methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate is COC(=O)CC(=O)CCCC12OCC(C)(CO1)CO2.
What is the InChIKey of methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate?
The InChIKey is PYOSVWUZHGOAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-12-7-17-13(18-8-12,19-9-12)5-3-4-10(14)6-11(15)16-2/h3-9H2,1-2H3.
What are the key properties of methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate?
methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate has a molecular weight of 272.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-3-oxohexanoate is sourced from PubChem (CID 10730877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).