3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole

C11H14O2 — CID 66895402

IUPAC3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole
SMILESC1=CC2=C(CC1)CCC1OCOC21
InChIInChI=1S/C11H14O2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h2,4,10-11H,1,3,5-7H2
InChIKeyNWYDCEXTDGXGAU-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.17
Rot. Bonds

About 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole

3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole (PubChem CID 66895402) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole.

Molecular Properties

Compound Name3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole
PubChem CID66895402
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole
SMILESC1=CC2=C(CC1)CCC1OCOC21
InChIInChI=1S/C11H14O2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h2,4,10-11H,1,3,5-7H2
InChIKeyNWYDCEXTDGXGAU-UHFFFAOYSA-N
XLogP2.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole 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 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole?
The IUPAC name of 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole (CID 66895402) is 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole.
What is the SMILES notation for 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole?
The canonical SMILES for 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole is C1=CC2=C(CC1)CCC1OCOC21.
What is the InChIKey of 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole?
The InChIKey is NWYDCEXTDGXGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h2,4,10-11H,1,3,5-7H2.
What are the key properties of 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole?
3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole has a molecular weight of 178.23 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,9b-hexahydrobenzo[e][1,3]benzodioxole is sourced from PubChem (CID 66895402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).