(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione

C13H14O3 — CID 102494464

IUPAC(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione
SMILESO=C1[C@H]2C=C[C@@]3(C(=O)CCC[C@@H]3C2)C12CO2
InChIInChI=1S/C13H14O3/c14-10-3-1-2-9-6-8-4-5-12(9,10)13(7-16-13)11(8)15/h4-5,8-9H,1-3,6-7H2/t8-,9+,12+,13?/m0/s1
InChIKeyOUGCNFYSJWTQHT-YCFMYPIESA-N
MW218.25 g/mol
LogP1.27
Rot. Bonds

About (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione

(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione (PubChem CID 102494464) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione.

Molecular Properties

Compound Name(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione
PubChem CID102494464
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione
SMILESO=C1[C@H]2C=C[C@@]3(C(=O)CCC[C@@H]3C2)C12CO2
InChIInChI=1S/C13H14O3/c14-10-3-1-2-9-6-8-4-5-12(9,10)13(7-16-13)11(8)15/h4-5,8-9H,1-3,6-7H2/t8-,9+,12+,13?/m0/s1
InChIKeyOUGCNFYSJWTQHT-YCFMYPIESA-N
XLogP1.27
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1'S,6'R,8'R)-2'-hydroxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one
CID 72197419
(1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one
CID 135022848
7-Ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 135022991
11'-Methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
CID 135022992
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
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
(1'R,2R,4'R,6'R,8'S)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one
CID 139191338
(1'S,2R,2'R,6'S,7'R)-1',11'-dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 10488913
(1'S,2S,2'R,6'S,7'R)-1',11'-dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 10680245
(1'R,2'R,6'S,7'S)-1'-methylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 10932527
(1'R,2R,2'R,8'S,9'S)-spiro[oxirane-2,11'-tricyclo[7.2.2.02,8]trideca-6,12-diene]-10'-one
CID 10954973
(1'R,2R,2'R,6'S,7'S)-spiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 11127030

Frequently Asked Questions

What is the IUPAC name of (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione?
The IUPAC name of (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione (CID 102494464) is (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione.
What is the SMILES notation for (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione?
The canonical SMILES for (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione is O=C1[C@H]2C=C[C@@]3(C(=O)CCC[C@@H]3C2)C12CO2.
What is the InChIKey of (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione?
The InChIKey is OUGCNFYSJWTQHT-YCFMYPIESA-N. The full InChI is InChI=1S/C13H14O3/c14-10-3-1-2-9-6-8-4-5-12(9,10)13(7-16-13)11(8)15/h4-5,8-9H,1-3,6-7H2/t8-,9+,12+,13?/m0/s1.
What are the key properties of (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione?
(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione has a molecular weight of 218.25 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione is sourced from PubChem (CID 102494464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).