[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate

C15H13ClO4 — CID 44567077

IUPAC[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate
SMILESO=C1C=C[C@]2(OC(=O)c3ccc(Cl)cc3)CCO[C@@H]2C1
InChIInChI=1S/C15H13ClO4/c16-11-3-1-10(2-4-11)14(18)20-15-6-5-12(17)9-13(15)19-8-7-15/h1-6,13H,7-9H2/t13-,15+/m1/s1
InChIKeyIQCXJPAEPCYZKD-HIFRSBDPSA-N
MW292.72 g/mol
LogP2.55
Rot. Bonds2

About [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate

[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate (PubChem CID 44567077) has the molecular formula C15H13ClO4 and a molecular weight of 292.72 g/mol. Its IUPAC name is [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate
PubChem CID44567077
Molecular FormulaC15H13ClO4
Molecular Weight292.72 g/mol
Exact Mass292.05
IUPAC Name[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate
SMILESO=C1C=C[C@]2(OC(=O)c3ccc(Cl)cc3)CCO[C@@H]2C1
InChIInChI=1S/C15H13ClO4/c16-11-3-1-10(2-4-11)14(18)20-15-6-5-12(17)9-13(15)19-8-7-15/h1-6,13H,7-9H2/t13-,15+/m1/s1
InChIKeyIQCXJPAEPCYZKD-HIFRSBDPSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate 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 [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate?
The IUPAC name of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate (CID 44567077) is [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate?
The canonical SMILES for [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate is O=C1C=C[C@]2(OC(=O)c3ccc(Cl)cc3)CCO[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate?
The InChIKey is IQCXJPAEPCYZKD-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H13ClO4/c16-11-3-1-10(2-4-11)14(18)20-15-6-5-12(17)9-13(15)19-8-7-15/h1-6,13H,7-9H2/t13-,15+/m1/s1.
What are the key properties of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate?
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate has a molecular weight of 292.72 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 4-chlorobenzoate is sourced from PubChem (CID 44567077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).