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

C16H20O5 — CID 11709093

IUPACmethyl (1R,2S,4S,8R)-1-methoxy-2-methyl-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@]2(C)C(=O)OC
InChIInChI=1S/C16H20O5/c1-5-6-10-7-16(20-4)12(17)15(9-21-15)11(10)8-14(16,2)13(18)19-3/h5,7,11H,1,6,8-9H2,2-4H3/t11-,14+,15-,16-/m0/s1
InChIKeyAJZSORYKDFSVQR-MWNCTCPHSA-N
MW292.33 g/mol
LogP1.42
Rot. Bonds4

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

methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 11709093) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxo-5-prop-2-enylspiro[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-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID11709093
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (1R,2S,4S,8R)-1-methoxy-2-methyl-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@]2(C)C(=O)OC
InChIInChI=1S/C16H20O5/c1-5-6-10-7-16(20-4)12(17)15(9-21-15)11(10)8-14(16,2)13(18)19-3/h5,7,11H,1,6,8-9H2,2-4H3/t11-,14+,15-,16-/m0/s1
InChIKeyAJZSORYKDFSVQR-MWNCTCPHSA-N
XLogP1.42
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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 methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-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 methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxo-5-prop-2-enylspiro[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-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 11709093) is methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxo-5-prop-2-enylspiro[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-oxo-5-prop-2-enylspiro[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-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@]2(C)C(=O)OC.
What is the InChIKey of methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is AJZSORYKDFSVQR-MWNCTCPHSA-N. The full InChI is InChI=1S/C16H20O5/c1-5-6-10-7-16(20-4)12(17)15(9-21-15)11(10)8-14(16,2)13(18)19-3/h5,7,11H,1,6,8-9H2,2-4H3/t11-,14+,15-,16-/m0/s1.
What are the key properties of methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-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, 4 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-oxo-5-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 11709093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).