ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate

C13H16O4 — CID 102090299

IUPACethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate
SMILESCCOC(=O)[C@@]12O[C@H]3C=C[C@@H]1[C@@H](CCC2=O)C3
InChIInChI=1S/C13H16O4/c1-2-16-12(15)13-10-5-4-9(17-13)7-8(10)3-6-11(13)14/h4-5,8-10H,2-3,6-7H2,1H3/t8-,9-,10+,13+/m0/s1
InChIKeyODNRGDFEJAPROI-QISWUMQESA-N
MW236.27 g/mol
LogP1.24
Rot. Bonds2

About ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate

ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate (PubChem CID 102090299) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate
PubChem CID102090299
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate
SMILESCCOC(=O)[C@@]12O[C@H]3C=C[C@@H]1[C@@H](CCC2=O)C3
InChIInChI=1S/C13H16O4/c1-2-16-12(15)13-10-5-4-9(17-13)7-8(10)3-6-11(13)14/h4-5,8-10H,2-3,6-7H2,1H3/t8-,9-,10+,13+/m0/s1
InChIKeyODNRGDFEJAPROI-QISWUMQESA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate?
The IUPAC name of ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate (CID 102090299) is ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate is CCOC(=O)[C@@]12O[C@H]3C=C[C@@H]1[C@@H](CCC2=O)C3.
What is the InChIKey of ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate?
The InChIKey is ODNRGDFEJAPROI-QISWUMQESA-N. The full InChI is InChI=1S/C13H16O4/c1-2-16-12(15)13-10-5-4-9(17-13)7-8(10)3-6-11(13)14/h4-5,8-10H,2-3,6-7H2,1H3/t8-,9-,10+,13+/m0/s1.
What are the key properties of ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate?
ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,7S,8S)-4-oxo-2-oxatricyclo[5.3.1.03,8]undec-9-ene-3-carboxylate is sourced from PubChem (CID 102090299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).