2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine

C12H16O2 — CID 166175005

IUPAC2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine
SMILESC1=CC2=C3OCCOC3CCC2CC1
InChIInChI=1S/C12H16O2/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h2,4,9,11H,1,3,5-8H2
InChIKeyIECOHGQBEQNPOK-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.42
Rot. Bonds

About 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine

2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine (PubChem CID 166175005) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine.

Molecular Properties

Compound Name2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine
PubChem CID166175005
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine
SMILESC1=CC2=C3OCCOC3CCC2CC1
InChIInChI=1S/C12H16O2/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h2,4,9,11H,1,3,5-8H2
InChIKeyIECOHGQBEQNPOK-UHFFFAOYSA-N
XLogP2.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine?
The IUPAC name of 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine (CID 166175005) is 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine.
What is the SMILES notation for 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine?
The canonical SMILES for 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine is C1=CC2=C3OCCOC3CCC2CC1.
What is the InChIKey of 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine?
The InChIKey is IECOHGQBEQNPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h2,4,9,11H,1,3,5-8H2.
What are the key properties of 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine?
2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine has a molecular weight of 192.26 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzodioxine is sourced from PubChem (CID 166175005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).