(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

C13H14O3 — CID 11074844

IUPAC(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
SMILESCO[C@]12C=C[C@H]([C@@H]3CC=C[C@@H]31)C1(CO1)C2=O
InChIInChI=1S/C13H14O3/c1-15-12-6-5-10(8-3-2-4-9(8)12)13(7-16-13)11(12)14/h2,4-6,8-10H,3,7H2,1H3/t8-,9+,10-,12-,13?/m1/s1
InChIKeyMZADHLXWGZADFD-FSSLKIHNSA-N
MW218.25 g/mol
LogP1.10
Rot. Bonds1

About (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

(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 (PubChem CID 11074844) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11074844
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(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
SMILESCO[C@]12C=C[C@H]([C@@H]3CC=C[C@@H]31)C1(CO1)C2=O
InChIInChI=1S/C13H14O3/c1-15-12-6-5-10(8-3-2-4-9(8)12)13(7-16-13)11(12)14/h2,4-6,8-10H,3,7H2,1H3/t8-,9+,10-,12-,13?/m1/s1
InChIKeyMZADHLXWGZADFD-FSSLKIHNSA-N
XLogP1.10
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.10
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

11'-Methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
CID 135022992
(1S,2R,4R,8S)-2,4-dimethoxy-3-oxo-8-propanoylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
CID 10515874
(1R,2S,4S,5R)-1,5-dimethoxy-6-oxobicyclo[2.2.2]oct-7-ene-2,5-dicarbaldehyde
CID 10537881
(1'R,2R,2'R,6'S,7'R)-7'-methoxy-3'-propan-2-ylidenespiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 10777597
(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,6'S,7'S)-spiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 11127030
(1'R,2S,2'R,6'S,7'S)-spiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 11194792
ethyl (1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 11230497
(1R,2S,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbaldehyde
CID 11492176
(1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile
CID 11593666
methyl (1R,2S,4S,8R)-1-methoxy-2-methyl-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carboxylate
CID 11644516

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]12C=C[C@H]([C@@H]3CC=C[C@@H]31)C1(CO1)C2=O.
What is the InChIKey of (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?
The InChIKey is MZADHLXWGZADFD-FSSLKIHNSA-N. The full InChI is InChI=1S/C13H14O3/c1-15-12-6-5-10(8-3-2-4-9(8)12)13(7-16-13)11(12)14/h2,4-6,8-10H,3,7H2,1H3/t8-,9+,10-,12-,13?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 218.25 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11074844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).