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

C16H24O4 — CID 44567073

IUPAC[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
SMILESCCCCCCCC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,14H,2-7,10-12H2,1H3/t14-,16+/m1/s1
InChIKeyBHWSIKPOEYXVIC-ZBFHGGJFSA-N
MW280.36 g/mol
LogP2.95
Rot. Bonds7

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

[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate (PubChem CID 44567073) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate.

Molecular Properties

Compound Name[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
PubChem CID44567073
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
SMILESCCCCCCCC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2
InChIInChI=1S/C16H24O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,14H,2-7,10-12H2,1H3/t14-,16+/m1/s1
InChIKeyBHWSIKPOEYXVIC-ZBFHGGJFSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.95
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] octanoate?
The IUPAC name of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate (CID 44567073) is [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate.
What is the SMILES notation for [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate?
The canonical SMILES for [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate is CCCCCCCC(=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] octanoate?
The InChIKey is BHWSIKPOEYXVIC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,14H,2-7,10-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate?
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate has a molecular weight of 280.36 g/mol, XLogP of 2.95, 7 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] octanoate is sourced from PubChem (CID 44567073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).