8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione

C9H8O4 — CID 3065930

IUPAC8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione
SMILESO=C1OC(=O)C23CC12C1CCC3O1
InChIInChI=1S/C9H8O4/c10-6-8-3-9(8,7(11)13-6)5-2-1-4(8)12-5/h4-5H,1-3H2
InChIKeyLYHNUBGRBFVDSE-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.01
Rot. Bonds

About 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione

8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione (PubChem CID 3065930) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione.

Molecular Properties

Compound Name8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione
PubChem CID3065930
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione
SMILESO=C1OC(=O)C23CC12C1CCC3O1
InChIInChI=1S/C9H8O4/c10-6-8-3-9(8,7(11)13-6)5-2-1-4(8)12-5/h4-5H,1-3H2
InChIKeyLYHNUBGRBFVDSE-UHFFFAOYSA-N
XLogP0.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-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 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione?
The IUPAC name of 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione (CID 3065930) is 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione.
What is the SMILES notation for 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione?
The canonical SMILES for 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione is O=C1OC(=O)C23CC12C1CCC3O1.
What is the InChIKey of 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione?
The InChIKey is LYHNUBGRBFVDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-6-8-3-9(8,7(11)13-6)5-2-1-4(8)12-5/h4-5H,1-3H2.
What are the key properties of 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione?
8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione has a molecular weight of 180.16 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dioxatetracyclo[4.3.1.12,5.01,6]undecane-7,9-dione is sourced from PubChem (CID 3065930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).