1,4,8-trioxaspiro[4.5]decane-7,9-dione

C7H8O5 — CID 13383450

IUPAC1,4,8-trioxaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CC(=O)O1)OCCO2
InChIInChI=1S/C7H8O5/c8-5-3-7(4-6(9)12-5)10-1-2-11-7/h1-4H2
InChIKeyIGABWENCFOHPMB-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.41
Rot. Bonds

About 1,4,8-trioxaspiro[4.5]decane-7,9-dione

1,4,8-trioxaspiro[4.5]decane-7,9-dione (PubChem CID 13383450) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 1,4,8-trioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name1,4,8-trioxaspiro[4.5]decane-7,9-dione
PubChem CID13383450
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name1,4,8-trioxaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CC(=O)O1)OCCO2
InChIInChI=1S/C7H8O5/c8-5-3-7(4-6(9)12-5)10-1-2-11-7/h1-4H2
InChIKeyIGABWENCFOHPMB-UHFFFAOYSA-N
XLogP-0.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.41
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 1,4,8-trioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of 1,4,8-trioxaspiro[4.5]decane-7,9-dione (CID 13383450) is 1,4,8-trioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 1,4,8-trioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 1,4,8-trioxaspiro[4.5]decane-7,9-dione is O=C1CC2(CC(=O)O1)OCCO2.
What is the InChIKey of 1,4,8-trioxaspiro[4.5]decane-7,9-dione?
The InChIKey is IGABWENCFOHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-5-3-7(4-6(9)12-5)10-1-2-11-7/h1-4H2.
What are the key properties of 1,4,8-trioxaspiro[4.5]decane-7,9-dione?
1,4,8-trioxaspiro[4.5]decane-7,9-dione has a molecular weight of 172.14 g/mol, XLogP of -0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-trioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 13383450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).