5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one

C11H18O3 — CID 568217

IUPAC5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC1C(C)(C)C(C)C(=O)C2OC21C
InChIInChI=1S/C11H18O3/c1-6-7(12)8-11(4,14-8)9(13-5)10(6,2)3/h6,8-9H,1-5H3
InChIKeyQOHIMWOTZMZAMK-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.40
Rot. Bonds1

About 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one

5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 568217) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID568217
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC1C(C)(C)C(C)C(=O)C2OC21C
InChIInChI=1S/C11H18O3/c1-6-7(12)8-11(4,14-8)9(13-5)10(6,2)3/h6,8-9H,1-5H3
InChIKeyQOHIMWOTZMZAMK-UHFFFAOYSA-N
XLogP1.40
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-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-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 568217) is 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one is COC1C(C)(C)C(C)C(=O)C2OC21C.
What is the InChIKey of 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is QOHIMWOTZMZAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-7(12)8-11(4,14-8)9(13-5)10(6,2)3/h6,8-9H,1-5H3.
What are the key properties of 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one?
5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,4,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 568217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).