tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

C15H22O5 — CID 101359234

IUPACtert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCCOC1=CC2(C)CCC(=O)C1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C15H22O5/c1-6-18-11-9-14(5)8-7-10(16)15(11,20-14)12(17)19-13(2,3)4/h9H,6-8H2,1-5H3
InChIKeyXXUHIADIAPACAG-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (PubChem CID 101359234) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
PubChem CID101359234
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nametert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCCOC1=CC2(C)CCC(=O)C1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C15H22O5/c1-6-18-11-9-14(5)8-7-10(16)15(11,20-14)12(17)19-13(2,3)4/h9H,6-8H2,1-5H3
InChIKeyXXUHIADIAPACAG-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-Bis(acetoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101140421
1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 122378795
tert-butyl (1R,5R)-7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 134963902
ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975789
ethyl (1R,2S,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 102330872
ethyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975790
Methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 101359239
ethyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 102330871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The IUPAC name of tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (CID 101359234) is tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The canonical SMILES for tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is CCOC1=CC2(C)CCC(=O)C1(C(=O)OC(C)(C)C)O2.
What is the InChIKey of tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The InChIKey is XXUHIADIAPACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-6-18-11-9-14(5)8-7-10(16)15(11,20-14)12(17)19-13(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is sourced from PubChem (CID 101359234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).