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

C14H20O4 — CID 44567069

IUPAC[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
SMILESCCCCCC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2
InChIInChI=1S/C14H20O4/c1-2-3-4-5-13(16)18-14-7-6-11(15)10-12(14)17-9-8-14/h6-7,12H,2-5,8-10H2,1H3/t12-,14+/m1/s1
InChIKeyIAHVKYZPDVSMEF-OCCSQVGLSA-N
MW252.31 g/mol
LogP2.17
Rot. Bonds5

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

[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate (PubChem CID 44567069) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate.

Molecular Properties

Compound Name[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
PubChem CID44567069
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
SMILESCCCCCC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2
InChIInChI=1S/C14H20O4/c1-2-3-4-5-13(16)18-14-7-6-11(15)10-12(14)17-9-8-14/h6-7,12H,2-5,8-10H2,1H3/t12-,14+/m1/s1
InChIKeyIAHVKYZPDVSMEF-OCCSQVGLSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate?
The IUPAC name of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate (CID 44567069) is [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate.
What is the SMILES notation for [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate?
The canonical SMILES for [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate is CCCCCC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2.
What is the InChIKey of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate?
The InChIKey is IAHVKYZPDVSMEF-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-13(16)18-14-7-6-11(15)10-12(14)17-9-8-14/h6-7,12H,2-5,8-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate?
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate has a molecular weight of 252.31 g/mol, XLogP of 2.17, 5 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] hexanoate is sourced from PubChem (CID 44567069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).