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

C11H16O2 — CID 58183452

IUPAC2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine
SMILESC1CC2=C(C1)OC1CCCCC1O2
InChIInChI=1S/C11H16O2/c1-2-5-9-8(4-1)12-10-6-3-7-11(10)13-9/h8-9H,1-7H2
InChIKeyPDFIGOPLAHIQMO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.74
Rot. Bonds

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

2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine (PubChem CID 58183452) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine
PubChem CID58183452
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine
SMILESC1CC2=C(C1)OC1CCCCC1O2
InChIInChI=1S/C11H16O2/c1-2-5-9-8(4-1)12-10-6-3-7-11(10)13-9/h8-9H,1-7H2
InChIKeyPDFIGOPLAHIQMO-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine 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 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine (CID 58183452) is 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine is C1CC2=C(C1)OC1CCCCC1O2.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine?
The InChIKey is PDFIGOPLAHIQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-5-9-8(4-1)12-10-6-3-7-11(10)13-9/h8-9H,1-7H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine?
2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine has a molecular weight of 180.25 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine is sourced from PubChem (CID 58183452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).