(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

C13H14O2 — CID 10932527

IUPAC(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
SMILESC[C@]12C=C[C@H](C(=O)C13CO3)[C@H]1C=CC[C@H]12
InChIInChI=1S/C13H14O2/c1-12-6-5-9(8-3-2-4-10(8)12)11(14)13(12)7-15-13/h2-3,5-6,8-10H,4,7H2,1H3/t8-,9+,10-,12-,13?/m1/s1
InChIKeyFQXGYQUDFWBNBE-FSSLKIHNSA-N
MW202.25 g/mol
LogP1.72
Rot. Bonds

About (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

(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 (PubChem CID 10932527) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10932527
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(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
SMILESC[C@]12C=C[C@H](C(=O)C13CO3)[C@H]1C=CC[C@H]12
InChIInChI=1S/C13H14O2/c1-12-6-5-9(8-3-2-4-10(8)12)11(14)13(12)7-15-13/h2-3,5-6,8-10H,4,7H2,1H3/t8-,9+,10-,12-,13?/m1/s1
InChIKeyFQXGYQUDFWBNBE-FSSLKIHNSA-N
XLogP1.72
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.72
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

(4aR,8aR)-3',3',5,8a-tetramethylspiro[4,4a,7,8-tetrahydro-1H-naphthalene-3,2'-oxirane]-2-one
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
(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
methyl (2S)-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 135023017
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
5,6,6-Trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one
CID 5363139
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
2,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]-1-oxaspiro[2.5]octan-4-one
CID 167428330

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=C[C@H](C(=O)C13CO3)[C@H]1C=CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is FQXGYQUDFWBNBE-FSSLKIHNSA-N. The full InChI is InChI=1S/C13H14O2/c1-12-6-5-9(8-3-2-4-10(8)12)11(14)13(12)7-15-13/h2-3,5-6,8-10H,4,7H2,1H3/t8-,9+,10-,12-,13?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 202.25 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10932527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).