ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate

C13H14O5 — CID 98043712

IUPACethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
SMILESCCOC(=O)[C@]12C=C[C@@H](CC1)[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C13H14O5/c1-2-17-12(16)13-5-3-7(4-6-13)8-9(13)11(15)18-10(8)14/h3,5,7-9H,2,4,6H2,1H3/t7-,8+,9+,13+/m0/s1
InChIKeyYUHKVFTVEJNHJO-XHGVETGHSA-N
MW250.25 g/mol
LogP0.83
Rot. Bonds2

About ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate

ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate (PubChem CID 98043712) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
PubChem CID98043712
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
SMILESCCOC(=O)[C@]12C=C[C@@H](CC1)[C@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C13H14O5/c1-2-17-12(16)13-5-3-7(4-6-13)8-9(13)11(15)18-10(8)14/h3,5,7-9H,2,4,6H2,1H3/t7-,8+,9+,13+/m0/s1
InChIKeyYUHKVFTVEJNHJO-XHGVETGHSA-N
XLogP0.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,6R,7S)-4-cyclohexyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate
CID 98455960
ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264125
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
[(1S,2R,6S,7R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
CID 101261193
[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
CID 101391979
ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
CID 10609849
ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392617
ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11300492
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate (CID 98043712) is ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate is CCOC(=O)[C@]12C=C[C@@H](CC1)[C@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
The InChIKey is YUHKVFTVEJNHJO-XHGVETGHSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-17-12(16)13-5-3-7(4-6-13)8-9(13)11(15)18-10(8)14/h3,5,7-9H,2,4,6H2,1H3/t7-,8+,9+,13+/m0/s1.
What are the key properties of ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate?
ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,6R,7R)-3,5-dioxo-4-oxatricyclo[5.2.2.02,6]undec-8-ene-1-carboxylate is sourced from PubChem (CID 98043712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).