(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione

C14H14BrClO3 — CID 837878

IUPAC(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@H](c2ccc(Cl)cc2)[C@@](C)(Br)C1=O
InChIInChI=1S/C14H14BrClO3/c1-13(2)11(17)14(3,15)10(19-12(13)18)8-4-6-9(16)7-5-8/h4-7,10H,1-3H3/t10-,14-/m1/s1
InChIKeyITBXNPYKFCFEKK-QMTHXVAHSA-N
MW345.62 g/mol
LogP3.69
Rot. Bonds1

About (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione

(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione (PubChem CID 837878) has the molecular formula C14H14BrClO3 and a molecular weight of 345.62 g/mol. Its IUPAC name is (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
PubChem CID837878
Molecular FormulaC14H14BrClO3
Molecular Weight345.62 g/mol
Exact Mass343.98
IUPAC Name(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@H](c2ccc(Cl)cc2)[C@@](C)(Br)C1=O
InChIInChI=1S/C14H14BrClO3/c1-13(2)11(17)14(3,15)10(19-12(13)18)8-4-6-9(16)7-5-8/h4-7,10H,1-3H3/t10-,14-/m1/s1
InChIKeyITBXNPYKFCFEKK-QMTHXVAHSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione 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 (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione?
The IUPAC name of (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione (CID 837878) is (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione.
What is the SMILES notation for (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione?
The canonical SMILES for (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione is CC1(C)C(=O)O[C@H](c2ccc(Cl)cc2)[C@@](C)(Br)C1=O.
What is the InChIKey of (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione?
The InChIKey is ITBXNPYKFCFEKK-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H14BrClO3/c1-13(2)11(17)14(3,15)10(19-12(13)18)8-4-6-9(16)7-5-8/h4-7,10H,1-3H3/t10-,14-/m1/s1.
What are the key properties of (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione?
(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione has a molecular weight of 345.62 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione is sourced from PubChem (CID 837878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).