4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate

C17H20O6S — CID 102340471

IUPAC4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate
SMILESCCOC(=O)C1(O)C[C@@H](c2cccs2)C2(C(=O)OC)CC[C@@H]1C2=O
InChIInChI=1S/C17H20O6S/c1-3-23-15(20)17(21)9-11(12-5-4-8-24-12)16(14(19)22-2)7-6-10(17)13(16)18/h4-5,8,10-11,21H,3,6-7,9H2,1-2H3/t10-,11+,16?,17?/m1/s1
InChIKeyYNZXYYGIGZHFJG-ILHRLWLBSA-N
MW352.41 g/mol
LogP1.67
Rot. Bonds4

About 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate

4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate (PubChem CID 102340471) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate
PubChem CID102340471
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate
SMILESCCOC(=O)C1(O)C[C@@H](c2cccs2)C2(C(=O)OC)CC[C@@H]1C2=O
InChIInChI=1S/C17H20O6S/c1-3-23-15(20)17(21)9-11(12-5-4-8-24-12)16(14(19)22-2)7-6-10(17)13(16)18/h4-5,8,10-11,21H,3,6-7,9H2,1-2H3/t10-,11+,16?,17?/m1/s1
InChIKeyYNZXYYGIGZHFJG-ILHRLWLBSA-N
XLogP1.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate 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 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate (CID 102340471) is 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate is CCOC(=O)C1(O)C[C@@H](c2cccs2)C2(C(=O)OC)CC[C@@H]1C2=O.
What is the InChIKey of 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate?
The InChIKey is YNZXYYGIGZHFJG-ILHRLWLBSA-N. The full InChI is InChI=1S/C17H20O6S/c1-3-23-15(20)17(21)9-11(12-5-4-8-24-12)16(14(19)22-2)7-6-10(17)13(16)18/h4-5,8,10-11,21H,3,6-7,9H2,1-2H3/t10-,11+,16?,17?/m1/s1.
What are the key properties of 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate?
4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (2R,5S)-4-hydroxy-8-oxo-2-thiophen-2-ylbicyclo[3.2.1]octane-1,4-dicarboxylate is sourced from PubChem (CID 102340471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).