5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

C12H16O3 — CID 21344443

IUPAC5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
SMILESCC1C2CC(C1C)C1(CC(=O)OC1=O)C2
InChIInChI=1S/C12H16O3/c1-6-7(2)9-3-8(6)4-12(9)5-10(13)15-11(12)14/h6-9H,3-5H2,1-2H3
InChIKeyPXNKWURREIFULY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.76
Rot. Bonds

About 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione

5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (PubChem CID 21344443) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.

Molecular Properties

Compound Name5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
PubChem CID21344443
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione
SMILESCC1C2CC(C1C)C1(CC(=O)OC1=O)C2
InChIInChI=1S/C12H16O3/c1-6-7(2)9-3-8(6)4-12(9)5-10(13)15-11(12)14/h6-9H,3-5H2,1-2H3
InChIKeyPXNKWURREIFULY-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The IUPAC name of 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione (CID 21344443) is 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione.
What is the SMILES notation for 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The canonical SMILES for 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is CC1C2CC(C1C)C1(CC(=O)OC1=O)C2.
What is the InChIKey of 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
The InChIKey is PXNKWURREIFULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-7(2)9-3-8(6)4-12(9)5-10(13)15-11(12)14/h6-9H,3-5H2,1-2H3.
What are the key properties of 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione?
5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione has a molecular weight of 208.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2',5'-dione is sourced from PubChem (CID 21344443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).