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

C6H8O3 — CID 163579270

IUPAC3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1C(O)C(=O)C2OC21
InChIInChI=1S/C6H8O3/c1-2-3(7)4(8)6-5(2)9-6/h2-3,5-7H,1H3
InChIKeyGGDKTJAENQMAEF-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.67
Rot. Bonds

About 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one

3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 163579270) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID163579270
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1C(O)C(=O)C2OC21
InChIInChI=1S/C6H8O3/c1-2-3(7)4(8)6-5(2)9-6/h2-3,5-7H,1H3
InChIKeyGGDKTJAENQMAEF-UHFFFAOYSA-N
XLogP-0.67
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 ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 163579270) is 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one is CC1C(O)C(=O)C2OC21.
What is the InChIKey of 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is GGDKTJAENQMAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3(7)4(8)6-5(2)9-6/h2-3,5-7H,1H3.
What are the key properties of 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 128.13 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 163579270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).