(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

C12H12O2 — CID 11127030

IUPAC(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
SMILESO=C1[C@H]2C=C[C@H]([C@@H]3CC=C[C@@H]32)[C@@]12CO2
InChIInChI=1S/C12H12O2/c13-11-9-4-5-10(12(11)6-14-12)8-3-1-2-7(8)9/h1-2,4-5,7-10H,3,6H2/t7-,8+,9-,10+,12-/m0/s1
InChIKeyCHSPVBNULOYJDK-IMICNGSGSA-N
MW188.23 g/mol
LogP1.33
Rot. Bonds

About (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

(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 (PubChem CID 11127030) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11127030
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(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
SMILESO=C1[C@H]2C=C[C@H]([C@@H]3CC=C[C@@H]32)[C@@]12CO2
InChIInChI=1S/C12H12O2/c13-11-9-4-5-10(12(11)6-14-12)8-3-1-2-7(8)9/h1-2,4-5,7-10H,3,6H2/t7-,8+,9-,10+,12-/m0/s1
InChIKeyCHSPVBNULOYJDK-IMICNGSGSA-N
XLogP1.33
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione
CID 102494464
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
(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 146187574
(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
(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10943596
(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,2'R,6'S,7'R)-7'-methoxyspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 11074844

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2C=C[C@H]([C@@H]3CC=C[C@@H]32)[C@@]12CO2.
What is the InChIKey of (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?
The InChIKey is CHSPVBNULOYJDK-IMICNGSGSA-N. The full InChI is InChI=1S/C12H12O2/c13-11-9-4-5-10(12(11)6-14-12)8-3-1-2-7(8)9/h1-2,4-5,7-10H,3,6H2/t7-,8+,9-,10+,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 188.23 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11127030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).