4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

C6H8O3 — CID 11789227

IUPAC4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCC1OC(=O)C2OC12C
InChIInChI=1S/C6H8O3/c1-3-6(2)4(9-6)5(7)8-3/h3-4H,1-2H3
InChIKeyQKRDIBBUHZWIKY-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.09
Rot. Bonds

About 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 11789227) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID11789227
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCC1OC(=O)C2OC12C
InChIInChI=1S/C6H8O3/c1-3-6(2)4(9-6)5(7)8-3/h3-4H,1-2H3
InChIKeyQKRDIBBUHZWIKY-UHFFFAOYSA-N
XLogP0.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-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 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 11789227) is 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is CC1OC(=O)C2OC12C.
What is the InChIKey of 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is QKRDIBBUHZWIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-6(2)4(9-6)5(7)8-3/h3-4H,1-2H3.
What are the key properties of 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 128.13 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11789227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).