(5S)-3,5-ditert-butyloxane-2,6-dione

C13H22O3 — CID 89331344

IUPAC(5S)-3,5-ditert-butyloxane-2,6-dione
SMILESCC(C)(C)C1C[C@@H](C(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C13H22O3/c1-12(2,3)8-7-9(13(4,5)6)11(15)16-10(8)14/h8-9H,7H2,1-6H3/t8-,9?/m1/s1
InChIKeyWFSXRGNHPQDGMX-VEDVMXKPSA-N
MW226.32 g/mol
LogP2.78
Rot. Bonds

About (5S)-3,5-ditert-butyloxane-2,6-dione

(5S)-3,5-ditert-butyloxane-2,6-dione (PubChem CID 89331344) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5S)-3,5-ditert-butyloxane-2,6-dione.

Molecular Properties

Compound Name(5S)-3,5-ditert-butyloxane-2,6-dione
PubChem CID89331344
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(5S)-3,5-ditert-butyloxane-2,6-dione
SMILESCC(C)(C)C1C[C@@H](C(C)(C)C)C(=O)OC1=O
InChIInChI=1S/C13H22O3/c1-12(2,3)8-7-9(13(4,5)6)11(15)16-10(8)14/h8-9H,7H2,1-6H3/t8-,9?/m1/s1
InChIKeyWFSXRGNHPQDGMX-VEDVMXKPSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.78
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 (5S)-3,5-ditert-butyloxane-2,6-dione?
The IUPAC name of (5S)-3,5-ditert-butyloxane-2,6-dione (CID 89331344) is (5S)-3,5-ditert-butyloxane-2,6-dione.
What is the SMILES notation for (5S)-3,5-ditert-butyloxane-2,6-dione?
The canonical SMILES for (5S)-3,5-ditert-butyloxane-2,6-dione is CC(C)(C)C1C[C@@H](C(C)(C)C)C(=O)OC1=O.
What is the InChIKey of (5S)-3,5-ditert-butyloxane-2,6-dione?
The InChIKey is WFSXRGNHPQDGMX-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2,3)8-7-9(13(4,5)6)11(15)16-10(8)14/h8-9H,7H2,1-6H3/t8-,9?/m1/s1.
What are the key properties of (5S)-3,5-ditert-butyloxane-2,6-dione?
(5S)-3,5-ditert-butyloxane-2,6-dione has a molecular weight of 226.32 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5-ditert-butyloxane-2,6-dione is sourced from PubChem (CID 89331344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).