1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone

C14H14O2 — CID 102056620

IUPAC1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1CCC=C[C@@H]1O2
InChIInChI=1S/C14H14O2/c1-9(15)10-6-7-14-12(8-10)11-4-2-3-5-13(11)16-14/h3,5-8,11,13H,2,4H2,1H3/t11-,13-/m0/s1
InChIKeyLQWQDTLFAPBSOJ-AAEUAGOBSA-N
MW214.26 g/mol
LogP3.08
Rot. Bonds1

About 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone

1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone (PubChem CID 102056620) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone
PubChem CID102056620
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1CCC=C[C@@H]1O2
InChIInChI=1S/C14H14O2/c1-9(15)10-6-7-14-12(8-10)11-4-2-3-5-13(11)16-14/h3,5-8,11,13H,2,4H2,1H3/t11-,13-/m0/s1
InChIKeyLQWQDTLFAPBSOJ-AAEUAGOBSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone 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-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone?
The IUPAC name of 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone (CID 102056620) is 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone?
The canonical SMILES for 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H]1CCC=C[C@@H]1O2.
What is the InChIKey of 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone?
The InChIKey is LQWQDTLFAPBSOJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H14O2/c1-9(15)10-6-7-14-12(8-10)11-4-2-3-5-13(11)16-14/h3,5-8,11,13H,2,4H2,1H3/t11-,13-/m0/s1.
What are the key properties of 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone?
1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone has a molecular weight of 214.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aS)-5a,8,9,9a-tetrahydrodibenzofuran-2-yl]ethanone is sourced from PubChem (CID 102056620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).