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

C12H16O5 — CID 101359239

IUPACmethyl 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)O2
InChIInChI=1S/C12H16O5/c1-4-16-9-7-11(2)6-5-8(13)12(9,17-11)10(14)15-3/h7H,4-6H2,1-3H3
InChIKeyWMFDLOWTUHQJOL-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.97
Rot. Bonds3

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

methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (PubChem CID 101359239) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
PubChem CID101359239
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 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)O2
InChIInChI=1S/C12H16O5/c1-4-16-9-7-11(2)6-5-8(13)12(9,17-11)10(14)15-3/h7H,4-6H2,1-3H3
InChIKeyWMFDLOWTUHQJOL-UHFFFAOYSA-N
XLogP0.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate with MolForge

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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
Tert-butyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 101359234
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 methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The IUPAC name of methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (CID 101359239) is methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.
What is the SMILES notation for methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The canonical SMILES for methyl 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)O2.
What is the InChIKey of methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The InChIKey is WMFDLOWTUHQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-16-9-7-11(2)6-5-8(13)12(9,17-11)10(14)15-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is sourced from PubChem (CID 101359239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).