ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate

C13H18O3 — CID 10036494

IUPACethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC=CC[C@@H](CCC1)C2=O
InChIInChI=1S/C13H18O3/c1-2-16-12(15)13-8-4-3-6-10(11(13)14)7-5-9-13/h3-4,10H,2,5-9H2,1H3/t10-,13-/m0/s1
InChIKeyGLKHKRSCEOEHKI-GWCFXTLKSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds2

About ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate

ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate (PubChem CID 10036494) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate
PubChem CID10036494
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC=CC[C@@H](CCC1)C2=O
InChIInChI=1S/C13H18O3/c1-2-16-12(15)13-8-4-3-6-10(11(13)14)7-5-9-13/h3-4,10H,2,5-9H2,1H3/t10-,13-/m0/s1
InChIKeyGLKHKRSCEOEHKI-GWCFXTLKSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate (CID 10036494) is ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate is CCOC(=O)[C@@]12CC=CC[C@@H](CCC1)C2=O.
What is the InChIKey of ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate?
The InChIKey is GLKHKRSCEOEHKI-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-16-12(15)13-8-4-3-6-10(11(13)14)7-5-9-13/h3-4,10H,2,5-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate?
ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate is sourced from PubChem (CID 10036494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).