(1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one

C7H10O3 — CID 164781635

IUPAC(1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one
SMILESC[C@]12O[C@H]1CC(=O)C[C@H]2O
InChIInChI=1S/C7H10O3/c1-7-5(9)2-4(8)3-6(7)10-7/h5-6,9H,2-3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyHGWFTDHXZVBZJZ-DSYKOEDSSA-N
MW142.15 g/mol
LogP-0.13
Rot. Bonds

About (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one

(1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one (PubChem CID 164781635) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one
PubChem CID164781635
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one
SMILESC[C@]12O[C@H]1CC(=O)C[C@H]2O
InChIInChI=1S/C7H10O3/c1-7-5(9)2-4(8)3-6(7)10-7/h5-6,9H,2-3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyHGWFTDHXZVBZJZ-DSYKOEDSSA-N
XLogP-0.13
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-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 (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one (CID 164781635) is (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one is C[C@]12O[C@H]1CC(=O)C[C@H]2O.
What is the InChIKey of (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one?
The InChIKey is HGWFTDHXZVBZJZ-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H10O3/c1-7-5(9)2-4(8)3-6(7)10-7/h5-6,9H,2-3H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one?
(1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one has a molecular weight of 142.15 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 164781635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).