6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one

C11H16O2 — CID 123576182

IUPAC6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one
SMILESCC1(C)C2CCC3(COC3=O)C1C2
InChIInChI=1S/C11H16O2/c1-10(2)7-3-4-11(8(10)5-7)6-13-9(11)12/h7-8H,3-6H2,1-2H3
InChIKeyHJRMIGGDSYUTMR-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.99
Rot. Bonds

About 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one

6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one (PubChem CID 123576182) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one.

Molecular Properties

Compound Name6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one
PubChem CID123576182
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one
SMILESCC1(C)C2CCC3(COC3=O)C1C2
InChIInChI=1S/C11H16O2/c1-10(2)7-3-4-11(8(10)5-7)6-13-9(11)12/h7-8H,3-6H2,1-2H3
InChIKeyHJRMIGGDSYUTMR-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one?
The IUPAC name of 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one (CID 123576182) is 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one.
What is the SMILES notation for 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one?
The canonical SMILES for 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one is CC1(C)C2CCC3(COC3=O)C1C2.
What is the InChIKey of 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one?
The InChIKey is HJRMIGGDSYUTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-10(2)7-3-4-11(8(10)5-7)6-13-9(11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one?
6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one has a molecular weight of 180.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxetane]-2'-one is sourced from PubChem (CID 123576182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).