ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C13H14O3 — CID 10965989

IUPACethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h3-4,6-9,11H,2,5H2,1H3/t7-,8+,9+,11-/m1/s1
InChIKeyDKCQSQQNOATKKK-UYAYMFIHSA-N
MW218.25 g/mol
LogP1.50
Rot. Bonds2

About ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 10965989) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID10965989
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h3-4,6-9,11H,2,5H2,1H3/t7-,8+,9+,11-/m1/s1
InChIKeyDKCQSQQNOATKKK-UYAYMFIHSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-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 (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 10965989) is ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is CCOC(=O)C1=C[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is DKCQSQQNOATKKK-UYAYMFIHSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-13(15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h3-4,6-9,11H,2,5H2,1H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 10965989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).