(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione

C14H14Cl2O3 — CID 829394

IUPAC(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESC[C@H]1C(=O)O[C@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C14H14Cl2O3/c1-7-11(17)14(2,3)12(19-13(7)18)9-5-4-8(15)6-10(9)16/h4-7,12H,1-3H3/t7-,12-/m1/s1
InChIKeyXQENWXGXIYCFMK-JMCQJSRRSA-N
MW301.17 g/mol
LogP3.82
Rot. Bonds1

About (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione

(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione (PubChem CID 829394) has the molecular formula C14H14Cl2O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione.

Molecular Properties

Compound Name(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione
PubChem CID829394
Molecular FormulaC14H14Cl2O3
Molecular Weight301.17 g/mol
Exact Mass300.03
IUPAC Name(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESC[C@H]1C(=O)O[C@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C14H14Cl2O3/c1-7-11(17)14(2,3)12(19-13(7)18)9-5-4-8(15)6-10(9)16/h4-7,12H,1-3H3/t7-,12-/m1/s1
InChIKeyXQENWXGXIYCFMK-JMCQJSRRSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.82
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,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The IUPAC name of (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione (CID 829394) is (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione.
What is the SMILES notation for (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The canonical SMILES for (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione is C[C@H]1C(=O)O[C@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O.
What is the InChIKey of (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The InChIKey is XQENWXGXIYCFMK-JMCQJSRRSA-N. The full InChI is InChI=1S/C14H14Cl2O3/c1-7-11(17)14(2,3)12(19-13(7)18)9-5-4-8(15)6-10(9)16/h4-7,12H,1-3H3/t7-,12-/m1/s1.
What are the key properties of (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione has a molecular weight of 301.17 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione is sourced from PubChem (CID 829394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).