4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione

C8H6O5 — CID 130455593

IUPAC4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
SMILESO=C1OCC2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C8H6O5/c9-6-3-2(1-12-6)4-5(3)8(11)13-7(4)10/h2-5H,1H2
InChIKeyCEKOJMQDFMWZSM-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.89
Rot. Bonds

About 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione

4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione (PubChem CID 130455593) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione.

Molecular Properties

Compound Name4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
PubChem CID130455593
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
SMILESO=C1OCC2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C8H6O5/c9-6-3-2(1-12-6)4-5(3)8(11)13-7(4)10/h2-5H,1H2
InChIKeyCEKOJMQDFMWZSM-UHFFFAOYSA-N
XLogP-0.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione (CID 130455593) is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione.
What is the SMILES notation for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The canonical SMILES for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione is O=C1OCC2C1C1C(=O)OC(=O)C21.
What is the InChIKey of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The InChIKey is CEKOJMQDFMWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-6-3-2(1-12-6)4-5(3)8(11)13-7(4)10/h2-5H,1H2.
What are the key properties of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione has a molecular weight of 182.13 g/mol, XLogP of -0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione is sourced from PubChem (CID 130455593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).