(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

C14H16O2 — CID 10488913

IUPAC(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
SMILESCC1=C[C@]2(C)[C@@H]3CC=C[C@@H]3[C@H]1C(=O)[C@]21CO1
InChIInChI=1S/C14H16O2/c1-8-6-13(2)10-5-3-4-9(10)11(8)12(15)14(13)7-16-14/h3-4,6,9-11H,5,7H2,1-2H3/t9-,10+,11-,13+,14+/m0/s1
InChIKeyHDKSJWCFULWTLU-FUVSOYRFSA-N
MW216.28 g/mol
LogP2.11
Rot. Bonds

About (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

(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 (PubChem CID 10488913) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10488913
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(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
SMILESCC1=C[C@]2(C)[C@@H]3CC=C[C@@H]3[C@H]1C(=O)[C@]21CO1
InChIInChI=1S/C14H16O2/c1-8-6-13(2)10-5-3-4-9(10)11(8)12(15)14(13)7-16-14/h3-4,6,9-11H,5,7H2,1-2H3/t9-,10+,11-,13+,14+/m0/s1
InChIKeyHDKSJWCFULWTLU-FUVSOYRFSA-N
XLogP2.11
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.11
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

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CID 171345787
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
5,6,6-Trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro [2.5]octan-4-one
CID 536546
13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one
CID 6428345
(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
methyl (2S,8'R)-8'-methyl-11'-oxospiro[oxirane-2,10'-tricyclo[5.2.2.01,5]undec-5-ene]-8'-carboxylate
CID 135042029
3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 164671241
Oxidoselina-1,3,7(11)-trien-8-one
CID 91750195

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@]2(C)[C@@H]3CC=C[C@@H]3[C@H]1C(=O)[C@]21CO1.
What is the InChIKey of (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?
The InChIKey is HDKSJWCFULWTLU-FUVSOYRFSA-N. The full InChI is InChI=1S/C14H16O2/c1-8-6-13(2)10-5-3-4-9(10)11(8)12(15)14(13)7-16-14/h3-4,6,9-11H,5,7H2,1-2H3/t9-,10+,11-,13+,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 216.28 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10488913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).