methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate

C13H14O3 — CID 134977556

IUPACmethyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C13H14O3/c1-16-12(15)13-7-6-10(14)11(13)8-2-4-9(13)5-3-8/h2,4,6-9,11H,3,5H2,1H3/t8-,9+,11+,13-/m0/s1
InChIKeyBKLIZVUTQOXYEM-JQEKQURRSA-N
MW218.25 g/mol
LogP1.50
Rot. Bonds1

About methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate

methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate (PubChem CID 134977556) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate
PubChem CID134977556
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C13H14O3/c1-16-12(15)13-7-6-10(14)11(13)8-2-4-9(13)5-3-8/h2,4,6-9,11H,3,5H2,1H3/t8-,9+,11+,13-/m0/s1
InChIKeyBKLIZVUTQOXYEM-JQEKQURRSA-N
XLogP1.50
TPSA43.37 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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate with MolForge

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Related Compounds

dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate
CID 12016115
[(4aS,9R,9aS)-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluoren-9-yl]methyl acetate
CID 72188116
Methyl 2-[(5S,8aS,1R)-5-(methoxycarbonyl)-5,8a-dimethyl-2-oxo-1,5,6,7,8,4a,8a-heptahydronaphthyl]acetate
CID 500882
3beta-Acetoxyandrosta-5,15-dien-17-one
CID 14386882
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-ethano-2-benzofuran-1,3-dione
CID 238489
2,6-Dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 281946
Noreremophilane
CID 11424883
(3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione
CID 10988642
methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
CID 11715739
(3aS,5aR,9aR,9bR,11aS)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
CID 24860022
Methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 74407325
(3aR,5aS,9aS,9bS,11aR)-9b-methyl-7-propan-2-yl-3,3a,5,5a,9a,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
CID 134840970

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate?
The IUPAC name of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate (CID 134977556) is methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate?
The InChIKey is BKLIZVUTQOXYEM-JQEKQURRSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-12(15)13-7-6-10(14)11(13)8-2-4-9(13)5-3-8/h2,4,6-9,11H,3,5H2,1H3/t8-,9+,11+,13-/m0/s1.
What are the key properties of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate?
methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate is sourced from PubChem (CID 134977556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).