methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate

C15H18O4 — CID 24752229

IUPACmethyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]23CCCC2=C[C@H]1C(=O)[C@@]31CO1
InChIInChI=1S/C15H18O4/c1-13(12(17)18-2)7-14-5-3-4-9(14)6-10(13)11(16)15(14)8-19-15/h6,10H,3-5,7-8H2,1-2H3/t10-,13+,14+,15-/m0/s1
InChIKeyWLLDYBLIYOIEGH-QOWREQOWSA-N
MW262.30 g/mol
LogP1.63
Rot. Bonds1

About methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate

methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate (PubChem CID 24752229) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
PubChem CID24752229
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namemethyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]23CCCC2=C[C@H]1C(=O)[C@@]31CO1
InChIInChI=1S/C15H18O4/c1-13(12(17)18-2)7-14-5-3-4-9(14)6-10(13)11(16)15(14)8-19-15/h6,10H,3-5,7-8H2,1-2H3/t10-,13+,14+,15-/m0/s1
InChIKeyWLLDYBLIYOIEGH-QOWREQOWSA-N
XLogP1.63
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.63
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'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
The IUPAC name of methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate (CID 24752229) is methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate.
What is the SMILES notation for methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
The canonical SMILES for methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate is COC(=O)[C@]1(C)C[C@]23CCCC2=C[C@H]1C(=O)[C@@]31CO1.
What is the InChIKey of methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
The InChIKey is WLLDYBLIYOIEGH-QOWREQOWSA-N. The full InChI is InChI=1S/C15H18O4/c1-13(12(17)18-2)7-14-5-3-4-9(14)6-10(13)11(16)15(14)8-19-15/h6,10H,3-5,7-8H2,1-2H3/t10-,13+,14+,15-/m0/s1.
What are the key properties of methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate?
methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2S,7'R,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate is sourced from PubChem (CID 24752229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).