1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde

C13H12O3 — CID 20709544

IUPAC1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
SMILESO=CC1c2ccccc2CC2C(=O)OCC21
InChIInChI=1S/C13H12O3/c14-6-11-9-4-2-1-3-8(9)5-10-12(11)7-16-13(10)15/h1-4,6,10-12H,5,7H2
InChIKeyAMUBRVNAXJIFFV-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.31
Rot. Bonds1

About 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde

1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde (PubChem CID 20709544) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
PubChem CID20709544
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
SMILESO=CC1c2ccccc2CC2C(=O)OCC21
InChIInChI=1S/C13H12O3/c14-6-11-9-4-2-1-3-8(9)5-10-12(11)7-16-13(10)15/h1-4,6,10-12H,5,7H2
InChIKeyAMUBRVNAXJIFFV-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde?
The IUPAC name of 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde (CID 20709544) is 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde.
What is the SMILES notation for 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde?
The canonical SMILES for 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde is O=CC1c2ccccc2CC2C(=O)OCC21.
What is the InChIKey of 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde?
The InChIKey is AMUBRVNAXJIFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-6-11-9-4-2-1-3-8(9)5-10-12(11)7-16-13(10)15/h1-4,6,10-12H,5,7H2.
What are the key properties of 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde?
1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 20709544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).