1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone

C10H14O4 — CID 88967930

IUPAC1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone
SMILESO=C(C1CO1)C1CCCC12OCCO2
InChIInChI=1S/C10H14O4/c11-9(8-6-12-8)7-2-1-3-10(7)13-4-5-14-10/h7-8H,1-6H2
InChIKeyPGDAIMCWWOPUDL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.50
Rot. Bonds2

About 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone

1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone (PubChem CID 88967930) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone.

Molecular Properties

Compound Name1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone
PubChem CID88967930
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone
SMILESO=C(C1CO1)C1CCCC12OCCO2
InChIInChI=1S/C10H14O4/c11-9(8-6-12-8)7-2-1-3-10(7)13-4-5-14-10/h7-8H,1-6H2
InChIKeyPGDAIMCWWOPUDL-UHFFFAOYSA-N
XLogP0.50
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone?
The IUPAC name of 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone (CID 88967930) is 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone.
What is the SMILES notation for 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone?
The canonical SMILES for 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone is O=C(C1CO1)C1CCCC12OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone?
The InChIKey is PGDAIMCWWOPUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-9(8-6-12-8)7-2-1-3-10(7)13-4-5-14-10/h7-8H,1-6H2.
What are the key properties of 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone?
1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone has a molecular weight of 198.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.4]nonan-9-yl(oxiran-2-yl)methanone is sourced from PubChem (CID 88967930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).