3,3-dichloro-1-oxaspiro[3.4]octan-2-one

C7H8Cl2O2 — CID 10607885

IUPAC3,3-dichloro-1-oxaspiro[3.4]octan-2-one
SMILESO=C1OC2(CCCC2)C1(Cl)Cl
InChIInChI=1S/C7H8Cl2O2/c8-7(9)5(10)11-6(7)3-1-2-4-6/h1-4H2
InChIKeyOKFZVVLXYKQRRE-UHFFFAOYSA-N
MW195.04 g/mol
LogP2.03
Rot. Bonds

About 3,3-dichloro-1-oxaspiro[3.4]octan-2-one

3,3-dichloro-1-oxaspiro[3.4]octan-2-one (PubChem CID 10607885) has the molecular formula C7H8Cl2O2 and a molecular weight of 195.04 g/mol. Its IUPAC name is 3,3-dichloro-1-oxaspiro[3.4]octan-2-one.

Molecular Properties

Compound Name3,3-dichloro-1-oxaspiro[3.4]octan-2-one
PubChem CID10607885
Molecular FormulaC7H8Cl2O2
Molecular Weight195.04 g/mol
Exact Mass193.99
IUPAC Name3,3-dichloro-1-oxaspiro[3.4]octan-2-one
SMILESO=C1OC2(CCCC2)C1(Cl)Cl
InChIInChI=1S/C7H8Cl2O2/c8-7(9)5(10)11-6(7)3-1-2-4-6/h1-4H2
InChIKeyOKFZVVLXYKQRRE-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.04
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-1-oxaspiro[3.4]octan-2-one?
The IUPAC name of 3,3-dichloro-1-oxaspiro[3.4]octan-2-one (CID 10607885) is 3,3-dichloro-1-oxaspiro[3.4]octan-2-one.
What is the SMILES notation for 3,3-dichloro-1-oxaspiro[3.4]octan-2-one?
The canonical SMILES for 3,3-dichloro-1-oxaspiro[3.4]octan-2-one is O=C1OC2(CCCC2)C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-1-oxaspiro[3.4]octan-2-one?
The InChIKey is OKFZVVLXYKQRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O2/c8-7(9)5(10)11-6(7)3-1-2-4-6/h1-4H2.
What are the key properties of 3,3-dichloro-1-oxaspiro[3.4]octan-2-one?
3,3-dichloro-1-oxaspiro[3.4]octan-2-one has a molecular weight of 195.04 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-1-oxaspiro[3.4]octan-2-one is sourced from PubChem (CID 10607885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).