3,8-dioxabicyclo[3.2.1]octane-2,4-dione

C6H6O4 — CID 13425799

IUPAC3,8-dioxabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1OC(=O)C2CCC1O2
InChIInChI=1S/C6H6O4/c7-5-3-1-2-4(9-3)6(8)10-5/h3-4H,1-2H2
InChIKeyBGKUPEWYMBTCJC-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.38
Rot. Bonds

About 3,8-dioxabicyclo[3.2.1]octane-2,4-dione

3,8-dioxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 13425799) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 3,8-dioxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3,8-dioxabicyclo[3.2.1]octane-2,4-dione
PubChem CID13425799
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name3,8-dioxabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1OC(=O)C2CCC1O2
InChIInChI=1S/C6H6O4/c7-5-3-1-2-4(9-3)6(8)10-5/h3-4H,1-2H2
InChIKeyBGKUPEWYMBTCJC-UHFFFAOYSA-N
XLogP-0.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,8-dioxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3,8-dioxabicyclo[3.2.1]octane-2,4-dione (CID 13425799) is 3,8-dioxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3,8-dioxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3,8-dioxabicyclo[3.2.1]octane-2,4-dione is O=C1OC(=O)C2CCC1O2.
What is the InChIKey of 3,8-dioxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is BGKUPEWYMBTCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-5-3-1-2-4(9-3)6(8)10-5/h3-4H,1-2H2.
What are the key properties of 3,8-dioxabicyclo[3.2.1]octane-2,4-dione?
3,8-dioxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 142.11 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dioxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 13425799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).