(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate

C16H26O4 — CID 14237493

IUPAC(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate
SMILESCCCCCCCC(=O)OC12C=CC(O)CC1OCC2
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,13-14,17H,2-7,10-12H2,1H3
InChIKeyAINNINVYAFDFKK-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.74
Rot. Bonds7

About (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate

(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate (PubChem CID 14237493) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate.

Molecular Properties

Compound Name(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate
PubChem CID14237493
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate
SMILESCCCCCCCC(=O)OC12C=CC(O)CC1OCC2
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,13-14,17H,2-7,10-12H2,1H3
InChIKeyAINNINVYAFDFKK-UHFFFAOYSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate?
The IUPAC name of (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate (CID 14237493) is (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate.
What is the SMILES notation for (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate?
The canonical SMILES for (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate is CCCCCCCC(=O)OC12C=CC(O)CC1OCC2.
What is the InChIKey of (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate?
The InChIKey is AINNINVYAFDFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,13-14,17H,2-7,10-12H2,1H3.
What are the key properties of (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate?
(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate has a molecular weight of 282.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate is sourced from PubChem (CID 14237493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).