(2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one

C19H18Cl2O2 — CID 139065709

IUPAC(2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2O2/c1-11-17(22)12(2)19(14-5-9-16(21)10-6-14)23-18(11)13-3-7-15(20)8-4-13/h3-12,18-19H,1-2H3/t11-,12+,18-,19+
InChIKeyWXCCAIAFARANBU-ALICBKBLSA-N
MW349.26 g/mol
LogP5.65
Rot. Bonds2

About (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one

(2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one (PubChem CID 139065709) has the molecular formula C19H18Cl2O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one
PubChem CID139065709
Molecular FormulaC19H18Cl2O2
Molecular Weight349.26 g/mol
Exact Mass348.07
IUPAC Name(2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2O2/c1-11-17(22)12(2)19(14-5-9-16(21)10-6-14)23-18(11)13-3-7-15(20)8-4-13/h3-12,18-19H,1-2H3/t11-,12+,18-,19+
InChIKeyWXCCAIAFARANBU-ALICBKBLSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[(5R)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzoate
CID 44143787
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
6-(4-chlorophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4554745
Cis-2,6-Diphenyltetrahydropyrone
CID 388786
Trans-2,6-Diphenyltetrahydropyrone
CID 388785
4-Acetyl-5-(4-chlorophenyl)oxolan-2-one
CID 3068210
[3-(4-Chlorophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73348954
2,6-Diphenyltetrahydro-4H-pyran-4-one
CID 500287
6-(4-Chlorophenyl)-3-ethyl-5,5-dimethyldihydro-2H-pyran-2,4(3H)-dione
CID 546564
6-(2,4-Dichlorophenyl)-3,3,5,5-tetramethyldihydro-2H-pyran-2,4(3H)-dione
CID 550734
3-(4-Chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573492
3-(4-Chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573672

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one?
The IUPAC name of (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one (CID 139065709) is (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one.
What is the SMILES notation for (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one?
The canonical SMILES for (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one is C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one?
The InChIKey is WXCCAIAFARANBU-ALICBKBLSA-N. The full InChI is InChI=1S/C19H18Cl2O2/c1-11-17(22)12(2)19(14-5-9-16(21)10-6-14)23-18(11)13-3-7-15(20)8-4-13/h3-12,18-19H,1-2H3/t11-,12+,18-,19+.
What are the key properties of (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one?
(2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one has a molecular weight of 349.26 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-one is sourced from PubChem (CID 139065709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).