[(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate

C10H14O4 — CID 137321634

IUPAC[(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C10H14O4/c1-6(11)14-10-9-3-2-8(12)4-7(9)5-13-10/h7,9-10H,2-5H2,1H3/t7-,9-,10+/m1/s1
InChIKeyCILGVGOKARPOSJ-QNSHHTMESA-N
MW198.22 g/mol
LogP0.89
Rot. Bonds1

About [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate

[(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate (PubChem CID 137321634) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
PubChem CID137321634
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C10H14O4/c1-6(11)14-10-9-3-2-8(12)4-7(9)5-13-10/h7,9-10H,2-5H2,1H3/t7-,9-,10+/m1/s1
InChIKeyCILGVGOKARPOSJ-QNSHHTMESA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-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 [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate (CID 137321634) is [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate is CC(=O)O[C@@H]1OC[C@H]2CC(=O)CC[C@H]21.
What is the InChIKey of [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The InChIKey is CILGVGOKARPOSJ-QNSHHTMESA-N. The full InChI is InChI=1S/C10H14O4/c1-6(11)14-10-9-3-2-8(12)4-7(9)5-13-10/h7,9-10H,2-5H2,1H3/t7-,9-,10+/m1/s1.
What are the key properties of [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
[(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 137321634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).