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

C15H22O4 — CID 85374055

IUPACtert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3CCCC3(CCC1=O)O2
InChIInChI=1S/C15H22O4/c1-13(2,3)18-12(17)15-9-10-5-4-7-14(10,19-15)8-6-11(15)16/h10H,4-9H2,1-3H3
InChIKeyFNVBBKJSAGPGHN-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.39
Rot. Bonds1

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

tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (PubChem CID 85374055) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
PubChem CID85374055
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nametert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3CCCC3(CCC1=O)O2
InChIInChI=1S/C15H22O4/c1-13(2,3)18-12(17)15-9-10-5-4-7-14(10,19-15)8-6-11(15)16/h10H,4-9H2,1-3H3
InChIKeyFNVBBKJSAGPGHN-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The IUPAC name of tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (CID 85374055) is tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is CC(C)(C)OC(=O)C12CC3CCCC3(CCC1=O)O2.
What is the InChIKey of tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The InChIKey is FNVBBKJSAGPGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-13(2,3)18-12(17)15-9-10-5-4-7-14(10,19-15)8-6-11(15)16/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is sourced from PubChem (CID 85374055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).