methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate

C14H18O4 — CID 74407324

IUPACmethyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCOC(=O)C1CC2(C)C(C)=CC1(C)C(=O)C21CO1
InChIInChI=1S/C14H18O4/c1-8-5-12(2)9(10(15)17-4)6-13(8,3)14(7-18-14)11(12)16/h5,9H,6-7H2,1-4H3
InChIKeyDTLLZKYSOJUUPU-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.49
Rot. Bonds1

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

methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (PubChem CID 74407324) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
PubChem CID74407324
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
SMILESCOC(=O)C1CC2(C)C(C)=CC1(C)C(=O)C21CO1
InChIInChI=1S/C14H18O4/c1-8-5-12(2)9(10(15)17-4)6-13(8,3)14(7-18-14)11(12)16/h5,9H,6-7H2,1-4H3
InChIKeyDTLLZKYSOJUUPU-UHFFFAOYSA-N
XLogP1.49
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.49
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 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate with MolForge

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Related Compounds

[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate
CID 10808647
[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate
CID 10809563
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
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
methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 135023017
4,6-Dimethyl-7-prop-1-enyl-1-prop-2-enylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 135023117
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

Frequently Asked Questions

What is the IUPAC name of methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The IUPAC name of methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate (CID 74407324) is methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate.
What is the SMILES notation for methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The canonical SMILES for methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is COC(=O)C1CC2(C)C(C)=CC1(C)C(=O)C21CO1.
What is the InChIKey of methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
The InChIKey is DTLLZKYSOJUUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-5-12(2)9(10(15)17-4)6-13(8,3)14(7-18-14)11(12)16/h5,9H,6-7H2,1-4H3.
What are the key properties of methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate?
methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,5-trimethyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 74407324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).