3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran

C11H16O — CID 54544394

IUPAC3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran
SMILESC1CC2=C3COCC3CCC2C1
InChIInChI=1S/C11H16O/c1-2-8-4-5-9-6-12-7-11(9)10(8)3-1/h8-9H,1-7H2
InChIKeyZFNIQAYXZSLQHZ-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.52
Rot. Bonds

About 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran

3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran (PubChem CID 54544394) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran.

Molecular Properties

Compound Name3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran
PubChem CID54544394
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran
SMILESC1CC2=C3COCC3CCC2C1
InChIInChI=1S/C11H16O/c1-2-8-4-5-9-6-12-7-11(9)10(8)3-1/h8-9H,1-7H2
InChIKeyZFNIQAYXZSLQHZ-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran?
The IUPAC name of 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran (CID 54544394) is 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran.
What is the SMILES notation for 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran?
The canonical SMILES for 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran is C1CC2=C3COCC3CCC2C1.
What is the InChIKey of 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran?
The InChIKey is ZFNIQAYXZSLQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-2-8-4-5-9-6-12-7-11(9)10(8)3-1/h8-9H,1-7H2.
What are the key properties of 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran?
3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran has a molecular weight of 164.25 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,5a,6,7,8-octahydro-1H-cyclopenta[e][2]benzofuran is sourced from PubChem (CID 54544394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).