ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate

C10H12O4 — CID 11356042

IUPACethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C10H12O4/c1-2-13-10(12)6-3-4-8-7(6)5-9(11)14-8/h3-4,6-8H,2,5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyTYXGASLLEMTOOA-BIIVOSGPSA-N
MW196.20 g/mol
LogP0.67
Rot. Bonds2

About ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate

ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate (PubChem CID 11356042) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate
PubChem CID11356042
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C10H12O4/c1-2-13-10(12)6-3-4-8-7(6)5-9(11)14-8/h3-4,6-8H,2,5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyTYXGASLLEMTOOA-BIIVOSGPSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-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 (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate (CID 11356042) is ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate is CCOC(=O)[C@H]1C=C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate?
The InChIKey is TYXGASLLEMTOOA-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-13-10(12)6-3-4-8-7(6)5-9(11)14-8/h3-4,6-8H,2,5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate?
ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate is sourced from PubChem (CID 11356042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).