1,2-dioxaspiro[2.5]octa-4,7-dien-6-one

C6H4O3 — CID 71337471

IUPAC1,2-dioxaspiro[2.5]octa-4,7-dien-6-one
SMILESO=C1C=CC2(C=C1)OO2
InChIInChI=1S/C6H4O3/c7-5-1-3-6(4-2-5)8-9-6/h1-4H
InChIKeyYOECOMWCIJCEFG-UHFFFAOYSA-N
MW124.09 g/mol
LogP0.34
Rot. Bonds

About 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one

1,2-dioxaspiro[2.5]octa-4,7-dien-6-one (PubChem CID 71337471) has the molecular formula C6H4O3 and a molecular weight of 124.09 g/mol. Its IUPAC name is 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one.

Molecular Properties

Compound Name1,2-dioxaspiro[2.5]octa-4,7-dien-6-one
PubChem CID71337471
Molecular FormulaC6H4O3
Molecular Weight124.09 g/mol
Exact Mass124.02
IUPAC Name1,2-dioxaspiro[2.5]octa-4,7-dien-6-one
SMILESO=C1C=CC2(C=C1)OO2
InChIInChI=1S/C6H4O3/c7-5-1-3-6(4-2-5)8-9-6/h1-4H
InChIKeyYOECOMWCIJCEFG-UHFFFAOYSA-N
XLogP0.34
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.09
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one?
The IUPAC name of 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one (CID 71337471) is 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one.
What is the SMILES notation for 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one?
The canonical SMILES for 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one is O=C1C=CC2(C=C1)OO2.
What is the InChIKey of 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one?
The InChIKey is YOECOMWCIJCEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3/c7-5-1-3-6(4-2-5)8-9-6/h1-4H.
What are the key properties of 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one?
1,2-dioxaspiro[2.5]octa-4,7-dien-6-one has a molecular weight of 124.09 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioxaspiro[2.5]octa-4,7-dien-6-one is sourced from PubChem (CID 71337471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).