ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate

C13H18O4 — CID 102328957

IUPACethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCCOC(=O)C12CC3CCCC3(CCC1=O)O2
InChIInChI=1S/C13H18O4/c1-2-16-11(15)13-8-9-4-3-6-12(9,17-13)7-5-10(13)14/h9H,2-8H2,1H3
InChIKeyJVXVIRACVOKZFK-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.61
Rot. Bonds2

About ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate

ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (PubChem CID 102328957) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
PubChem CID102328957
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCCOC(=O)C12CC3CCCC3(CCC1=O)O2
InChIInChI=1S/C13H18O4/c1-2-16-11(15)13-8-9-4-3-6-12(9,17-13)7-5-10(13)14/h9H,2-8H2,1H3
InChIKeyJVXVIRACVOKZFK-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 85374055
ethyl (1R,5S,7R)-6-methylidene-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 135037058
Tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 135069191
ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 10037277
tert-butyl (1S,5R,7S)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 11032803
7-O-tert-butyl 6-O-methyl (1R,5S,6S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate
CID 11067297
tert-butyl (1R,5S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 11119010
Ethyl 8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 14415540
ethyl (5S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 14415541
trimethyl (1R,3aR,6aS)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1,3,3-tricarboxylate
CID 72544082
7-O-tert-butyl 6-O-methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-6,7-dicarboxylate
CID 85386682
tert-butyl (1S,5S,7R)-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 101014459

Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The IUPAC name of ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (CID 102328957) is ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.
What is the SMILES notation for ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The canonical SMILES for ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is CCOC(=O)C12CC3CCCC3(CCC1=O)O2.
What is the InChIKey of ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The InChIKey is JVXVIRACVOKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-16-11(15)13-8-9-4-3-6-12(9,17-13)7-5-10(13)14/h9H,2-8H2,1H3.
What are the key properties of ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is sourced from PubChem (CID 102328957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).