(1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane

C7H12O — CID 134995595

IUPAC(1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane
SMILESC[C@@H]1CC[C@@H]2O[C@]12C
InChIInChI=1S/C7H12O/c1-5-3-4-6-7(5,2)8-6/h5-6H,3-4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyYJLSEXVTALMPND-DSYKOEDSSA-N
MW112.17 g/mol
LogP1.57
Rot. Bonds

About (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane

(1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 134995595) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane
PubChem CID134995595
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane
SMILESC[C@@H]1CC[C@@H]2O[C@]12C
InChIInChI=1S/C7H12O/c1-5-3-4-6-7(5,2)8-6/h5-6H,3-4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyYJLSEXVTALMPND-DSYKOEDSSA-N
XLogP1.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane (CID 134995595) is (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane is C[C@@H]1CC[C@@H]2O[C@]12C.
What is the InChIKey of (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is YJLSEXVTALMPND-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H12O/c1-5-3-4-6-7(5,2)8-6/h5-6H,3-4H2,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane?
(1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane has a molecular weight of 112.17 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-1,2-dimethyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 134995595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).