1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde

C13H14O2 — CID 23371111

IUPAC1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde
SMILESO=CC1CC=CC2OC3C=CC=CC3C12
InChIInChI=1S/C13H14O2/c14-8-9-4-3-7-12-13(9)10-5-1-2-6-11(10)15-12/h1-3,5-13H,4H2
InChIKeyLMHUGDJBRVFXFH-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.89
Rot. Bonds1

About 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde

1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde (PubChem CID 23371111) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde.

Molecular Properties

Compound Name1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde
PubChem CID23371111
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde
SMILESO=CC1CC=CC2OC3C=CC=CC3C12
InChIInChI=1S/C13H14O2/c14-8-9-4-3-7-12-13(9)10-5-1-2-6-11(10)15-12/h1-3,5-13H,4H2
InChIKeyLMHUGDJBRVFXFH-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde 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 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde?
The IUPAC name of 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde (CID 23371111) is 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde.
What is the SMILES notation for 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde?
The canonical SMILES for 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde is O=CC1CC=CC2OC3C=CC=CC3C12.
What is the InChIKey of 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde?
The InChIKey is LMHUGDJBRVFXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-8-9-4-3-7-12-13(9)10-5-1-2-6-11(10)15-12/h1-3,5-13H,4H2.
What are the key properties of 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde?
1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde has a molecular weight of 202.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-carbaldehyde is sourced from PubChem (CID 23371111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).