(3R)-3-methyloxane-2,6-dione

C6H8O3 — CID 13081233

IUPAC(3R)-3-methyloxane-2,6-dione
SMILESC[C@@H]1CCC(=O)OC1=O
InChIInChI=1S/C6H8O3/c1-4-2-3-5(7)9-6(4)8/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyYQLVIOYSGHEJDA-SCSAIBSYSA-N
MW128.13 g/mol
LogP0.49
Rot. Bonds

About (3R)-3-methyloxane-2,6-dione

(3R)-3-methyloxane-2,6-dione (PubChem CID 13081233) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (3R)-3-methyloxane-2,6-dione.

Molecular Properties

Compound Name(3R)-3-methyloxane-2,6-dione
PubChem CID13081233
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(3R)-3-methyloxane-2,6-dione
SMILESC[C@@H]1CCC(=O)OC1=O
InChIInChI=1S/C6H8O3/c1-4-2-3-5(7)9-6(4)8/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyYQLVIOYSGHEJDA-SCSAIBSYSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyloxane-2,6-dione?
The IUPAC name of (3R)-3-methyloxane-2,6-dione (CID 13081233) is (3R)-3-methyloxane-2,6-dione.
What is the SMILES notation for (3R)-3-methyloxane-2,6-dione?
The canonical SMILES for (3R)-3-methyloxane-2,6-dione is C[C@@H]1CCC(=O)OC1=O.
What is the InChIKey of (3R)-3-methyloxane-2,6-dione?
The InChIKey is YQLVIOYSGHEJDA-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-2-3-5(7)9-6(4)8/h4H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of (3R)-3-methyloxane-2,6-dione?
(3R)-3-methyloxane-2,6-dione has a molecular weight of 128.13 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyloxane-2,6-dione is sourced from PubChem (CID 13081233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).