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

C12H16O4 — CID 102328956

IUPACmethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCOC(=O)C12CC3CCCC3(CCC1=O)O2
InChIInChI=1S/C12H16O4/c1-15-10(14)12-7-8-3-2-5-11(8,16-12)6-4-9(12)13/h8H,2-7H2,1H3
InChIKeyPQNROYVAPUOKEE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.22
Rot. Bonds1

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

methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (PubChem CID 102328956) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
PubChem CID102328956
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCOC(=O)C12CC3CCCC3(CCC1=O)O2
InChIInChI=1S/C12H16O4/c1-15-10(14)12-7-8-3-2-5-11(8,16-12)6-4-9(12)13/h8H,2-7H2,1H3
InChIKeyPQNROYVAPUOKEE-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.22
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 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 102328957
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
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 methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The IUPAC name of methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (CID 102328956) is methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.
What is the SMILES notation for methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The canonical SMILES for methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is COC(=O)C12CC3CCCC3(CCC1=O)O2.
What is the InChIKey of methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The InChIKey is PQNROYVAPUOKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-10(14)12-7-8-3-2-5-11(8,16-12)6-4-9(12)13/h8H,2-7H2,1H3.
What are the key properties of methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is sourced from PubChem (CID 102328956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).