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

C7H12O2 — CID 10441716

IUPAC(2R,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+
InChIKeyFZXBJPDVINOGBR-OLQVQODUSA-N
MW128.17 g/mol
LogP1.14
Rot. Bonds

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

(2R,6S)-2,6-dimethyloxan-4-one (PubChem CID 10441716) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyloxan-4-one.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyloxan-4-one
PubChem CID10441716
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2R,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+
InChIKeyFZXBJPDVINOGBR-OLQVQODUSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyloxan-4-one?
The IUPAC name of (2R,6S)-2,6-dimethyloxan-4-one (CID 10441716) is (2R,6S)-2,6-dimethyloxan-4-one.
What is the SMILES notation for (2R,6S)-2,6-dimethyloxan-4-one?
The canonical SMILES for (2R,6S)-2,6-dimethyloxan-4-one is C[C@@H]1CC(=O)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-dimethyloxan-4-one?
The InChIKey is FZXBJPDVINOGBR-OLQVQODUSA-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+.
What are the key properties of (2R,6S)-2,6-dimethyloxan-4-one?
(2R,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 (2R,6S)-2,6-dimethyloxan-4-one is sourced from PubChem (CID 10441716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).