5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

C11H16O3 — CID 20789698

IUPAC5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
SMILESCC1C2CC3(COC(=O)C3)C(O2)C1C
InChIInChI=1S/C11H16O3/c1-6-7(2)10-11(3-8(6)14-10)4-9(12)13-5-11/h6-8,10H,3-5H2,1-2H3
InChIKeyMIYOPEDBKFBIDV-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.36
Rot. Bonds

About 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (PubChem CID 20789698) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.

Molecular Properties

Compound Name5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
PubChem CID20789698
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
SMILESCC1C2CC3(COC(=O)C3)C(O2)C1C
InChIInChI=1S/C11H16O3/c1-6-7(2)10-11(3-8(6)14-10)4-9(12)13-5-11/h6-8,10H,3-5H2,1-2H3
InChIKeyMIYOPEDBKFBIDV-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The IUPAC name of 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (CID 20789698) is 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.
What is the SMILES notation for 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The canonical SMILES for 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is CC1C2CC3(COC(=O)C3)C(O2)C1C.
What is the InChIKey of 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
The InChIKey is MIYOPEDBKFBIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-7(2)10-11(3-8(6)14-10)4-9(12)13-5-11/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?
5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one has a molecular weight of 196.25 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is sourced from PubChem (CID 20789698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).