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

C12H14O4 — CID 135023017

IUPACmethyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C=CC1C(=O)C21CO1
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?/m0/s1
InChIKeyJPTGFSRECHAZBO-FLXSCQPWSA-N
MW222.24 g/mol
LogP0.71
Rot. Bonds1

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

methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 135023017) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID135023017
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C=CC1C(=O)C21CO1
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?/m0/s1
InChIKeyJPTGFSRECHAZBO-FLXSCQPWSA-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'}

Analyze methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate with MolForge

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Related Compounds

methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate
CID 56926016
Methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 74407324
Ethyl 7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 74961621
methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134923875
dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
CID 134925727
7-Butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 134975083
ethyl (2S,8'R)-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
CID 135041963
methyl (2S,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
CID 135042029
Ethyl 4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 138965862
ethyl (1R,2S,4S,8R)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate;ethyl (1S,2R,4R,8S)-4,6-dimethyl-7-oxo-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 139095334
methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278924
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278925

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The IUPAC name of methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 135023017) is methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The canonical SMILES for methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is COC(=O)[C@@]1(C)CC2C=CC1C(=O)C21CO1.
What is the InChIKey of methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is JPTGFSRECHAZBO-FLXSCQPWSA-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?/m0/s1.
What are the key properties of methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
methyl (2S)-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 (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 135023017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).