ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

C13H16O4 — CID 11593867

IUPACethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C(C)=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C13H16O4/c1-3-16-12(15)9-5-10-7(2)4-8(9)11(14)13(10)6-17-13/h4,8-10H,3,5-6H2,1-2H3/t8-,9-,10-,13-/m0/s1
InChIKeyBMDZVWAWLMLDCG-YVNDNENWSA-N
MW236.27 g/mol
LogP1.10
Rot. Bonds2

About ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 11593867) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID11593867
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C(C)=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C13H16O4/c1-3-16-12(15)9-5-10-7(2)4-8(9)11(14)13(10)6-17-13/h4,8-10H,3,5-6H2,1-2H3/t8-,9-,10-,13-/m0/s1
InChIKeyBMDZVWAWLMLDCG-YVNDNENWSA-N
XLogP1.10
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 11593867) is ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is CCOC(=O)[C@H]1C[C@H]2C(C)=C[C@@H]1C(=O)[C@]21CO1.
What is the InChIKey of ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is BMDZVWAWLMLDCG-YVNDNENWSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-12(15)9-5-10-7(2)4-8(9)11(14)13(10)6-17-13/h4,8-10H,3,5-6H2,1-2H3/t8-,9-,10-,13-/m0/s1.
What are the key properties of ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4S,8R)-5-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 11593867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).