ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

C16H20O5 — CID 11694987

IUPACethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESC=CCC1=C[C@]2(OC)C(=O)[C@]3(CO3)[C@H]1C[C@@H]2C(=O)OCC
InChIInChI=1S/C16H20O5/c1-4-6-10-8-15(19-3)12(13(17)20-5-2)7-11(10)16(9-21-16)14(15)18/h4,8,11-12H,1,5-7,9H2,2-3H3/t11-,12+,15+,16-/m0/s1
InChIKeyHILKYETYUKUGLY-OJDYBEQGSA-N
MW292.33 g/mol
LogP1.42
Rot. Bonds5

About ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 11694987) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID11694987
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESC=CCC1=C[C@]2(OC)C(=O)[C@]3(CO3)[C@H]1C[C@@H]2C(=O)OCC
InChIInChI=1S/C16H20O5/c1-4-6-10-8-15(19-3)12(13(17)20-5-2)7-11(10)16(9-21-16)14(15)18/h4,8,11-12H,1,5-7,9H2,2-3H3/t11-,12+,15+,16-/m0/s1
InChIKeyHILKYETYUKUGLY-OJDYBEQGSA-N
XLogP1.42
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.42
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'}

Analyze ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 11694987) is ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is C=CCC1=C[C@]2(OC)C(=O)[C@]3(CO3)[C@H]1C[C@@H]2C(=O)OCC.
What is the InChIKey of ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is HILKYETYUKUGLY-OJDYBEQGSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-6-10-8-15(19-3)12(13(17)20-5-2)7-11(10)16(9-21-16)14(15)18/h4,8,11-12H,1,5-7,9H2,2-3H3/t11-,12+,15+,16-/m0/s1.
What are the key properties of ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S,8R)-1-methoxy-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 11694987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).