(2S,6S)-2,6-dimethyloxan-4-one

C7H12O2 — CID 10103189

IUPAC(2S,6S)-2,6-dimethyloxan-4-one
SMILESC[C@H]1CC(=O)C[C@H](C)O1
InChIInChI=1S/C7H12O2/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyFZXBJPDVINOGBR-WDSKDSINSA-N
MW128.17 g/mol
LogP1.14
Rot. Bonds

About (2S,6S)-2,6-dimethyloxan-4-one

(2S,6S)-2,6-dimethyloxan-4-one (PubChem CID 10103189) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyloxan-4-one.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyloxan-4-one
PubChem CID10103189
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2S,6S)-2,6-dimethyloxan-4-one
SMILESC[C@H]1CC(=O)C[C@H](C)O1
InChIInChI=1S/C7H12O2/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyFZXBJPDVINOGBR-WDSKDSINSA-N
XLogP1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,6S)-2,6-dimethyloxan-4-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 (2S,6S)-2,6-dimethyloxan-4-one?
The IUPAC name of (2S,6S)-2,6-dimethyloxan-4-one (CID 10103189) is (2S,6S)-2,6-dimethyloxan-4-one.
What is the SMILES notation for (2S,6S)-2,6-dimethyloxan-4-one?
The canonical SMILES for (2S,6S)-2,6-dimethyloxan-4-one is C[C@H]1CC(=O)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-2,6-dimethyloxan-4-one?
The InChIKey is FZXBJPDVINOGBR-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyloxan-4-one?
(2S,6S)-2,6-dimethyloxan-4-one has a molecular weight of 128.17 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyloxan-4-one is sourced from PubChem (CID 10103189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).