10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole

C12H12O2 — CID 173386311

IUPAC10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole
SMILESC1=CC=C2CC3OCOC3C=C2C=C1
InChIInChI=1S/C12H12O2/c1-2-4-9-6-11-12(14-8-13-11)7-10(9)5-3-1/h1-6,11-12H,7-8H2
InChIKeyUGIJVWXNUFXXEK-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.11
Rot. Bonds

About 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole

10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole (PubChem CID 173386311) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole.

Molecular Properties

Compound Name10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole
PubChem CID173386311
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole
SMILESC1=CC=C2CC3OCOC3C=C2C=C1
InChIInChI=1S/C12H12O2/c1-2-4-9-6-11-12(14-8-13-11)7-10(9)5-3-1/h1-6,11-12H,7-8H2
InChIKeyUGIJVWXNUFXXEK-UHFFFAOYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,10a-dihydro-3aH-cyclohepta[f][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 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole?
The IUPAC name of 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole (CID 173386311) is 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole.
What is the SMILES notation for 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole?
The canonical SMILES for 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole is C1=CC=C2CC3OCOC3C=C2C=C1.
What is the InChIKey of 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole?
The InChIKey is UGIJVWXNUFXXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-4-9-6-11-12(14-8-13-11)7-10(9)5-3-1/h1-6,11-12H,7-8H2.
What are the key properties of 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole?
10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole has a molecular weight of 188.23 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10a-dihydro-3aH-cyclohepta[f][1,3]benzodioxole is sourced from PubChem (CID 173386311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).