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

C12H14O4 — CID 11499545

IUPACmethyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C12H14O4/c1-11(10(14)15-2)5-7-3-4-8(11)9(13)12(7)6-16-12/h3-4,7-8H,5-6H2,1-2H3/t7-,8-,11+,12+/m1/s1
InChIKeyJPTGFSRECHAZBO-FUAUIPCOSA-N
MW222.24 g/mol
LogP0.71
Rot. Bonds1

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

methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 11499545) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID11499545
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C=C[C@@H]1C(=O)[C@]21CO1
InChIInChI=1S/C12H14O4/c1-11(10(14)15-2)5-7-3-4-8(11)9(13)12(7)6-16-12/h3-4,7-8H,5-6H2,1-2H3/t7-,8-,11+,12+/m1/s1
InChIKeyJPTGFSRECHAZBO-FUAUIPCOSA-N
XLogP0.71
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.71
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 methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 11499545) is methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is COC(=O)[C@@]1(C)C[C@H]2C=C[C@@H]1C(=O)[C@]21CO1.
What is the InChIKey of methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is JPTGFSRECHAZBO-FUAUIPCOSA-N. The full InChI is InChI=1S/C12H14O4/c1-11(10(14)15-2)5-7-3-4-8(11)9(13)12(7)6-16-12/h3-4,7-8H,5-6H2,1-2H3/t7-,8-,11+,12+/m1/s1.
What are the key properties of methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,8R)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 11499545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).