(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one

C13H14Cl2O3 — CID 67708270

IUPAC(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@@H](O)C[C@H](CCc2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C13H14Cl2O3/c14-9-3-1-8(12(15)5-9)2-4-11-6-10(16)7-13(17)18-11/h1,3,5,10-11,16H,2,4,6-7H2/t10-,11-/m0/s1
InChIKeyCEXNFLNQAGNWPV-QWRGUYRKSA-N
MW289.16 g/mol
LogP2.99
Rot. Bonds3

About (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one

(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one (PubChem CID 67708270) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one
PubChem CID67708270
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Name(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@@H](O)C[C@H](CCc2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C13H14Cl2O3/c14-9-3-1-8(12(15)5-9)2-4-11-6-10(16)7-13(17)18-11/h1,3,5,10-11,16H,2,4,6-7H2/t10-,11-/m0/s1
InChIKeyCEXNFLNQAGNWPV-QWRGUYRKSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,6R)-6-[2-[2,4-dichloro-6-(4-fluorophenyl)phenyl]ethyl]-4-hydroxyoxan-2-one
CID 13476848
(4R,6R)-6-[3-[2,4-dichloro-6-[(4-fluorophenoxy)methyl]phenyl]propyl]-4-hydroxyoxan-2-one
CID 71451000
2-[2-(2,4-dichlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928405
3-(2,4-dichlorophenyl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)propan-1-one
CID 112736657
6-ethyl-4-hydroxyoxan-2-one
CID 20679563
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutan-1-ol
CID 66005122
1-(4-chlorophenyl)-3-[2-(2,4-dichlorophenyl)ethylamino]pyrrolidine-2,5-dione
CID 2961815
1-chloro-4-(2,4-dichlorophenyl)butan-2-one
CID 20507775
1,4-dichloro-2-[2-(2,4-dichlorophenyl)ethyl]benzene
CID 173469759
bis(2-(2,4-dichlorophenyl)ethanamine);hydrochloride
CID 175176503
4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
1-(2,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543640

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one (CID 67708270) is (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one is O=C1C[C@@H](O)C[C@H](CCc2ccc(Cl)cc2Cl)O1.
What is the InChIKey of (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one?
The InChIKey is CEXNFLNQAGNWPV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c14-9-3-1-8(12(15)5-9)2-4-11-6-10(16)7-13(17)18-11/h1,3,5,10-11,16H,2,4,6-7H2/t10-,11-/m0/s1.
What are the key properties of (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one?
(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one has a molecular weight of 289.16 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67708270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).