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

C14H15ClO3 — CID 921629

IUPAC(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESC[C@H]1C(=O)O[C@@H](c2ccc(Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C14H15ClO3/c1-8-11(16)14(2,3)12(18-13(8)17)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3/t8-,12+/m1/s1
InChIKeyKICZPBKOQVADTA-PELKAZGASA-N
MW266.72 g/mol
LogP3.17
Rot. Bonds1

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

(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione (PubChem CID 921629) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione.

Molecular Properties

Compound Name(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
PubChem CID921629
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESC[C@H]1C(=O)O[C@@H](c2ccc(Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C14H15ClO3/c1-8-11(16)14(2,3)12(18-13(8)17)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3/t8-,12+/m1/s1
InChIKeyKICZPBKOQVADTA-PELKAZGASA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.17
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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Related Compounds

6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 4554745
(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 829394
(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
CID 837878
(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one
CID 175846373
3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
CID 11789026
6-(4-chlorophenyl)-5-ethyl-3,3-dimethyloxane-2,4-dione
CID 2893845
(3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 1312985
(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
CID 102209411
4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one
CID 171718989
(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione
CID 23254851
6a-(4-chlorophenyl)-3,3,6,6-tetramethyl-3aH-furo[3,2-b]furan-2,5-dione
CID 2916078
(3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one
CID 24886643

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The IUPAC name of (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione (CID 921629) is (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione.
What is the SMILES notation for (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The canonical SMILES for (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione is C[C@H]1C(=O)O[C@@H](c2ccc(Cl)cc2)C(C)(C)C1=O.
What is the InChIKey of (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The InChIKey is KICZPBKOQVADTA-PELKAZGASA-N. The full InChI is InChI=1S/C14H15ClO3/c1-8-11(16)14(2,3)12(18-13(8)17)9-4-6-10(15)7-5-9/h4-8,12H,1-3H3/t8-,12+/m1/s1.
What are the key properties of (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione has a molecular weight of 266.72 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione is sourced from PubChem (CID 921629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).