cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione

C16H20O4 — CID 66700297

IUPACcyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
SMILESC1CCCCC1.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C10H8O4.C6H12/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;1-2-4-6-5-3-1/h1-4H,5-6H2;1-6H2
InChIKeyPJFPFKALGCPVLG-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.35
Rot. Bonds

About cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione

cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione (PubChem CID 66700297) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione.

Molecular Properties

Compound Namecyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
PubChem CID66700297
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namecyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
SMILESC1CCCCC1.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C10H8O4.C6H12/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;1-2-4-6-5-3-1/h1-4H,5-6H2;1-6H2
InChIKeyPJFPFKALGCPVLG-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione 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 cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The IUPAC name of cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione (CID 66700297) is cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione.
What is the SMILES notation for cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The canonical SMILES for cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione is C1CCCCC1.O=C1OCCOC(=O)c2ccc1cc2.
What is the InChIKey of cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
The InChIKey is PJFPFKALGCPVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4.C6H12/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;1-2-4-6-5-3-1/h1-4H,5-6H2;1-6H2.
What are the key properties of cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione?
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione has a molecular weight of 276.33 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione is sourced from PubChem (CID 66700297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).