11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one

C13H14O2 — CID 135022992

IUPAC11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
SMILESCC1=CC23CC=CC2CC1C1(CO1)C3=O
InChIInChI=1S/C13H14O2/c1-8-6-12-4-2-3-9(12)5-10(8)13(7-15-13)11(12)14/h2-3,6,9-10H,4-5,7H2,1H3
InChIKeyMQIVGDOXLKUMKD-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.87
Rot. Bonds

About 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one

11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one (PubChem CID 135022992) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one.

Molecular Properties

Compound Name11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
PubChem CID135022992
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
SMILESCC1=CC23CC=CC2CC1C1(CO1)C3=O
InChIInChI=1S/C13H14O2/c1-8-6-12-4-2-3-9(12)5-10(8)13(7-15-13)11(12)14/h2-3,6,9-10H,4-5,7H2,1H3
InChIKeyMQIVGDOXLKUMKD-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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
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
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
Oxidoselina-1,3,7(11)-trien-8-one
CID 91750195
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109
2-Methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587134
(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

Frequently Asked Questions

What is the IUPAC name of 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one?
The IUPAC name of 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one (CID 135022992) is 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one.
What is the SMILES notation for 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one?
The canonical SMILES for 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one is CC1=CC23CC=CC2CC1C1(CO1)C3=O.
What is the InChIKey of 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one?
The InChIKey is MQIVGDOXLKUMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-6-12-4-2-3-9(12)5-10(8)13(7-15-13)11(12)14/h2-3,6,9-10H,4-5,7H2,1H3.
What are the key properties of 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one?
11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one has a molecular weight of 202.25 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11'-methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one is sourced from PubChem (CID 135022992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).