ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate

C17H16O3S — CID 127053098

IUPACethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Sc1ccccc12
InChIInChI=1S/C17H16O3S/c1-2-20-15(18)14-10-7-8-11(9-10)17(14)12-5-3-4-6-13(12)21-16(17)19/h3-8,10-11,14H,2,9H2,1H3/t10-,11+,14-,17-/m1/s1
InChIKeyZWQQKQUROAWFED-KOZDUTSQSA-N
MW300.38 g/mol
LogP2.94
Rot. Bonds2

About ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate

ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate (PubChem CID 127053098) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
PubChem CID127053098
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Nameethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Sc1ccccc12
InChIInChI=1S/C17H16O3S/c1-2-20-15(18)14-10-7-8-11(9-10)17(14)12-5-3-4-6-13(12)21-16(17)19/h3-8,10-11,14H,2,9H2,1H3/t10-,11+,14-,17-/m1/s1
InChIKeyZWQQKQUROAWFED-KOZDUTSQSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
The IUPAC name of ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate (CID 127053098) is ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate.
What is the SMILES notation for ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
The canonical SMILES for ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate is CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Sc1ccccc12.
What is the InChIKey of ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
The InChIKey is ZWQQKQUROAWFED-KOZDUTSQSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-20-15(18)14-10-7-8-11(9-10)17(14)12-5-3-4-6-13(12)21-16(17)19/h3-8,10-11,14H,2,9H2,1H3/t10-,11+,14-,17-/m1/s1.
What are the key properties of ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2'S,3S,4'R)-2-oxospiro[1-benzothiophene-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate is sourced from PubChem (CID 127053098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).