ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate

C16H20O4 — CID 24749793

IUPACethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]23CCCCC2=C[C@H]1C(=O)[C@@]31CO1
InChIInChI=1S/C16H20O4/c1-2-19-14(18)12-8-15-6-4-3-5-10(15)7-11(12)13(17)16(15)9-20-16/h7,11-12H,2-6,8-9H2,1H3/t11-,12-,15-,16+/m1/s1
InChIKeyTVKVQWVWEGYYFG-BHTHQVBYSA-N
MW276.33 g/mol
LogP2.02
Rot. Bonds2

About ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate

ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate (PubChem CID 24749793) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate
PubChem CID24749793
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]23CCCCC2=C[C@H]1C(=O)[C@@]31CO1
InChIInChI=1S/C16H20O4/c1-2-19-14(18)12-8-15-6-4-3-5-10(15)7-11(12)13(17)16(15)9-20-16/h7,11-12H,2-6,8-9H2,1H3/t11-,12-,15-,16+/m1/s1
InChIKeyTVKVQWVWEGYYFG-BHTHQVBYSA-N
XLogP2.02
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.02
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 ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate?
The IUPAC name of ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate (CID 24749793) is ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate.
What is the SMILES notation for ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate?
The canonical SMILES for ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate is CCOC(=O)[C@@H]1C[C@]23CCCCC2=C[C@H]1C(=O)[C@@]31CO1.
What is the InChIKey of ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate?
The InChIKey is TVKVQWVWEGYYFG-BHTHQVBYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-19-14(18)12-8-15-6-4-3-5-10(15)7-11(12)13(17)16(15)9-20-16/h7,11-12H,2-6,8-9H2,1H3/t11-,12-,15-,16+/m1/s1.
What are the key properties of ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate?
ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,2S,8'R,9'R)-12'-oxospiro[oxirane-2,11'-tricyclo[6.2.2.01,6]dodec-6-ene]-9'-carboxylate is sourced from PubChem (CID 24749793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).