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

C9H10O4 — CID 172965078

IUPAC[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C9H10O4/c1-5(10)12-7-2-3-8-6(7)4-9(11)13-8/h2-3,6-8H,4H2,1H3/t6-,7-,8+/m0/s1
InChIKeyNAHYMKGIYQRJCG-BIIVOSGPSA-N
MW182.17 g/mol
LogP0.42
Rot. Bonds1

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

[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate (PubChem CID 172965078) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate
PubChem CID172965078
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C9H10O4/c1-5(10)12-7-2-3-8-6(7)4-9(11)13-8/h2-3,6-8H,4H2,1H3/t6-,7-,8+/m0/s1
InChIKeyNAHYMKGIYQRJCG-BIIVOSGPSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate 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 [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate?
The IUPAC name of [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate (CID 172965078) is [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate.
What is the SMILES notation for [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate?
The canonical SMILES for [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate is CC(=O)O[C@H]1C=C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate?
The InChIKey is NAHYMKGIYQRJCG-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(10)12-7-2-3-8-6(7)4-9(11)13-8/h2-3,6-8H,4H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate?
[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate has a molecular weight of 182.17 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl] acetate is sourced from PubChem (CID 172965078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).