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

C14H13F3O3 — CID 50922993

IUPACethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H13F3O3/c1-2-20-13(19)10-8-6-3-4-7(5-6)9(8)12(18)11(10)14(15,16)17/h3-4,6-9H,2,5H2,1H3/t6-,7+,8+,9-/m1/s1
InChIKeyUZMZVIFXWKVIDK-RYPBNFRJSA-N
MW286.25 g/mol
LogP2.43
Rot. Bonds2

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

ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate (PubChem CID 50922993) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
PubChem CID50922993
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Nameethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H13F3O3/c1-2-20-13(19)10-8-6-3-4-7(5-6)9(8)12(18)11(10)14(15,16)17/h3-4,6-9H,2,5H2,1H3/t6-,7+,8+,9-/m1/s1
InChIKeyUZMZVIFXWKVIDK-RYPBNFRJSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
The IUPAC name of ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate (CID 50922993) is ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate.
What is the SMILES notation for ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
The canonical SMILES for ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
The InChIKey is UZMZVIFXWKVIDK-RYPBNFRJSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-2-20-13(19)10-8-6-3-4-7(5-6)9(8)12(18)11(10)14(15,16)17/h3-4,6-9H,2,5H2,1H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate has a molecular weight of 286.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate is sourced from PubChem (CID 50922993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).