4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one

C6H8O3 — CID 14083583

IUPAC4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(O)CC(=O)C2OC21
InChIInChI=1S/C6H8O3/c1-6(8)2-3(7)4-5(6)9-4/h4-5,8H,2H2,1H3
InChIKeySFMYSSPWWGBDII-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.52
Rot. Bonds

About 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one

4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 14083583) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID14083583
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(O)CC(=O)C2OC21
InChIInChI=1S/C6H8O3/c1-6(8)2-3(7)4-5(6)9-4/h4-5,8H,2H2,1H3
InChIKeySFMYSSPWWGBDII-UHFFFAOYSA-N
XLogP-0.52
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-methyl-6-oxabicyclo[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-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 14083583) is 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one is CC1(O)CC(=O)C2OC21.
What is the InChIKey of 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is SFMYSSPWWGBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-6(8)2-3(7)4-5(6)9-4/h4-5,8H,2H2,1H3.
What are the key properties of 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 128.13 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 14083583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).