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

C13H16O5 — CID 11644516

IUPACmethyl (1R,2S,4S,8R)-1-methoxy-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@]1(OC)C(=O)[C@]21CO1
InChIInChI=1S/C13H16O5/c1-11(10(15)16-2)6-8-4-5-13(11,17-3)9(14)12(8)7-18-12/h4-5,8H,6-7H2,1-3H3/t8-,11-,12+,13+/m1/s1
InChIKeyLPUJYLWXXCAGKY-KMLBCRHOSA-N
MW252.27 g/mol
LogP0.48
Rot. Bonds2

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

methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 11644516) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID11644516
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (1R,2S,4S,8R)-1-methoxy-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@]1(OC)C(=O)[C@]21CO1
InChIInChI=1S/C13H16O5/c1-11(10(15)16-2)6-8-4-5-13(11,17-3)9(14)12(8)7-18-12/h4-5,8H,6-7H2,1-3H3/t8-,11-,12+,13+/m1/s1
InChIKeyLPUJYLWXXCAGKY-KMLBCRHOSA-N
XLogP0.48
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 11644516) is methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,8R)-1-methoxy-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@]1(OC)C(=O)[C@]21CO1.
What is the InChIKey of methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is LPUJYLWXXCAGKY-KMLBCRHOSA-N. The full InChI is InChI=1S/C13H16O5/c1-11(10(15)16-2)6-8-4-5-13(11,17-3)9(14)12(8)7-18-12/h4-5,8H,6-7H2,1-3H3/t8-,11-,12+,13+/m1/s1.
What are the key properties of methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 11644516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).