4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione

C9H8O6 — CID 163608200

IUPAC4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione
SMILESO=C1OCOCC2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C9H8O6/c10-7-4-3(1-13-2-14-7)5-6(4)9(12)15-8(5)11/h3-6H,1-2H2
InChIKeyHDPZAXMJLZNATH-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.92
Rot. Bonds

About 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione

4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione (PubChem CID 163608200) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione.

Molecular Properties

Compound Name4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione
PubChem CID163608200
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione
SMILESO=C1OCOCC2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C9H8O6/c10-7-4-3(1-13-2-14-7)5-6(4)9(12)15-8(5)11/h3-6H,1-2H2
InChIKeyHDPZAXMJLZNATH-UHFFFAOYSA-N
XLogP-0.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione?
The IUPAC name of 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione (CID 163608200) is 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione.
What is the SMILES notation for 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione?
The canonical SMILES for 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione is O=C1OCOCC2C1C1C(=O)OC(=O)C21.
What is the InChIKey of 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione?
The InChIKey is HDPZAXMJLZNATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-7-4-3(1-13-2-14-7)5-6(4)9(12)15-8(5)11/h3-6H,1-2H2.
What are the key properties of 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione?
4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione has a molecular weight of 212.16 g/mol, XLogP of -0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5,8-trione is sourced from PubChem (CID 163608200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).