(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one

C17H14Cl2O2 — CID 129153630

IUPAC(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one
SMILESO=C1CC[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H14Cl2O2/c18-13-6-4-11(5-7-13)17-15(8-9-16(20)21-17)12-2-1-3-14(19)10-12/h1-7,10,15,17H,8-9H2/t15-,17+/m0/s1
InChIKeyGXRCJPYWVKSTOR-DOTOQJQBSA-N
MW321.20 g/mol
LogP5.16
Rot. Bonds2

About (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one

(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one (PubChem CID 129153630) has the molecular formula C17H14Cl2O2 and a molecular weight of 321.20 g/mol. Its IUPAC name is (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one.

Molecular Properties

Compound Name(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one
PubChem CID129153630
Molecular FormulaC17H14Cl2O2
Molecular Weight321.20 g/mol
Exact Mass320.04
IUPAC Name(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one
SMILESO=C1CC[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H14Cl2O2/c18-13-6-4-11(5-7-13)17-15(8-9-16(20)21-17)12-2-1-3-14(19)10-12/h1-7,10,15,17H,8-9H2/t15-,17+/m0/s1
InChIKeyGXRCJPYWVKSTOR-DOTOQJQBSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.20
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
CID 122537195
(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
CID 170225553
(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyloxan-2-one
CID 90354091
(5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]piperidin-2-one
CID 89482128
(5S,6R)-5-chloro-6-phenyloxan-2-one
CID 102192941
2-(3-chlorophenyl)cyclobutan-1-ol
CID 126971921
2-(3-chlorophenyl)cyclobutane-1-carbaldehyde
CID 105448643
1-[(1R,2R)-2-bromocyclopropyl]-3-chlorobenzene
CID 15269278
2-(3-chlorophenyl)cyclohexan-1-ol
CID 14382197
1-chloro-3-[(1R,2S)-2-cyclopropylcyclopropyl]benzene
CID 54091231
(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 134527726
6-(3-chlorophenyl)piperidine-2,5-dione
CID 22106591

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one?
The IUPAC name of (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one (CID 129153630) is (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one.
What is the SMILES notation for (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one?
The canonical SMILES for (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one is O=C1CC[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one?
The InChIKey is GXRCJPYWVKSTOR-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H14Cl2O2/c18-13-6-4-11(5-7-13)17-15(8-9-16(20)21-17)12-2-1-3-14(19)10-12/h1-7,10,15,17H,8-9H2/t15-,17+/m0/s1.
What are the key properties of (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one?
(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one has a molecular weight of 321.20 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one is sourced from PubChem (CID 129153630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).