tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate

C16H24O4 — CID 135069191

IUPACtert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCC1C2CCCC23CCC(=O)C1(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C16H24O4/c1-10-11-6-5-8-15(11)9-7-12(17)16(10,20-15)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyZMNUOSHFGZWWLO-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate

tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (PubChem CID 135069191) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
PubChem CID135069191
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nametert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCC1C2CCCC23CCC(=O)C1(C(=O)OC(C)(C)C)O3
InChIInChI=1S/C16H24O4/c1-10-11-6-5-8-15(11)9-7-12(17)16(10,20-15)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyZMNUOSHFGZWWLO-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.63
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 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The IUPAC name of tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate (CID 135069191) is tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is CC1C2CCCC23CCC(=O)C1(C(=O)OC(C)(C)C)O3.
What is the InChIKey of tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The InChIKey is ZMNUOSHFGZWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-11-6-5-8-15(11)9-7-12(17)16(10,20-15)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate is sourced from PubChem (CID 135069191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).