5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one

C11H16O2 — CID 21049883

IUPAC5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC1(C)OC(=O)C2C3CCC(C3)C21
InChIInChI=1S/C11H16O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h6-9H,3-5H2,1-2H3
InChIKeyYMPVXGNEHBOLLE-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.98
Rot. Bonds

About 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one

5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 21049883) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID21049883
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC1(C)OC(=O)C2C3CCC(C3)C21
InChIInChI=1S/C11H16O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h6-9H,3-5H2,1-2H3
InChIKeyYMPVXGNEHBOLLE-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 21049883) is 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one is CC1(C)OC(=O)C2C3CCC(C3)C21.
What is the InChIKey of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is YMPVXGNEHBOLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11/h6-9H,3-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one?
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 21049883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).