5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one

C12H18O3 — CID 89006311

IUPAC5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one
SMILESCC1C2CC(C1C)C1(COOC(=O)C1)C2
InChIInChI=1S/C12H18O3/c1-7-8(2)10-3-9(7)4-12(10)5-11(13)15-14-6-12/h7-10H,3-6H2,1-2H3
InChIKeyQDUFKJFASCYHGU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.16
Rot. Bonds

About 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one

5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one (PubChem CID 89006311) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one.

Molecular Properties

Compound Name5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one
PubChem CID89006311
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one
SMILESCC1C2CC(C1C)C1(COOC(=O)C1)C2
InChIInChI=1S/C12H18O3/c1-7-8(2)10-3-9(7)4-12(10)5-11(13)15-14-6-12/h7-10H,3-6H2,1-2H3
InChIKeyQDUFKJFASCYHGU-UHFFFAOYSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one?
The IUPAC name of 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one (CID 89006311) is 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one.
What is the SMILES notation for 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one?
The canonical SMILES for 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one is CC1C2CC(C1C)C1(COOC(=O)C1)C2.
What is the InChIKey of 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one?
The InChIKey is QDUFKJFASCYHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-8(2)10-3-9(7)4-12(10)5-11(13)15-14-6-12/h7-10H,3-6H2,1-2H3.
What are the key properties of 5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one?
5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,5'-dioxane]-3'-one has a molecular weight of 210.27 g/mol, XLogP of 2.16, 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-2,5'-dioxane]-3'-one is sourced from PubChem (CID 89006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).