ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate

C14H20O3 — CID 10585901

IUPACethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(C)[C@H]1C[C@@]2(C(=O)OCC)CCC[C@@H]1C2=O
InChIInChI=1S/C14H20O3/c1-4-17-13(16)14-7-5-6-10(12(14)15)11(8-14)9(2)3/h10-11H,2,4-8H2,1,3H3/t10-,11+,14-/m0/s1
InChIKeyXKNWRQMKCSWHRH-WDMOLILDSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds3

About ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate

ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10585901) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
PubChem CID10585901
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(C)[C@H]1C[C@@]2(C(=O)OCC)CCC[C@@H]1C2=O
InChIInChI=1S/C14H20O3/c1-4-17-13(16)14-7-5-6-10(12(14)15)11(8-14)9(2)3/h10-11H,2,4-8H2,1,3H3/t10-,11+,14-/m0/s1
InChIKeyXKNWRQMKCSWHRH-WDMOLILDSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

(1R,5S,10R,11R,14S)-6,6,10-trimethyl-15-methylidene-3-oxatetracyclo[12.2.1.01,11.05,10]heptadecane-2,16-dione
CID 145985427
Methyl 7,7-dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 44396038
methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179742
[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
CID 171854926
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
CID 102243752
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
Ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
CID 23136249
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
CID 10710698
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate (CID 10585901) is ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate is C=C(C)[C@H]1C[C@@]2(C(=O)OCC)CCC[C@@H]1C2=O.
What is the InChIKey of ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is XKNWRQMKCSWHRH-WDMOLILDSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-17-13(16)14-7-5-6-10(12(14)15)11(8-14)9(2)3/h10-11H,2,4-8H2,1,3H3/t10-,11+,14-/m0/s1.
What are the key properties of ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6S)-8-oxo-6-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10585901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).