(5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one

C18H16Cl2O2 — CID 58573734

IUPAC(5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one
SMILESCC1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C18H16Cl2O2/c1-11-9-16(13-3-2-4-15(20)10-13)17(22-18(11)21)12-5-7-14(19)8-6-12/h2-8,10-11,16-17H,9H2,1H3/t11?,16-,17+/m1/s1
InChIKeyQNQSZYRUBCVBEK-FEZAJYJGSA-N
MW335.23 g/mol
LogP5.40
Rot. Bonds2

About (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one

(5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one (PubChem CID 58573734) has the molecular formula C18H16Cl2O2 and a molecular weight of 335.23 g/mol. Its IUPAC name is (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one.

Molecular Properties

Compound Name(5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one
PubChem CID58573734
Molecular FormulaC18H16Cl2O2
Molecular Weight335.23 g/mol
Exact Mass334.05
IUPAC Name(5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one
SMILESCC1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C18H16Cl2O2/c1-11-9-16(13-3-2-4-15(20)10-13)17(22-18(11)21)12-5-7-14(19)8-6-12/h2-8,10-11,16-17H,9H2,1H3/t11?,16-,17+/m1/s1
InChIKeyQNQSZYRUBCVBEK-FEZAJYJGSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.40
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
6-{2-[8-(4-Chloro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461515
(3-alpha,4-beta,6-alpha)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
CID 100079
6-(4-chlorophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4554745
(4-Chlorophenyl)methyl 2-phenylacetate
CID 252588
[(4-Chlorophenyl)-phenylmethyl] acetate
CID 346378
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-alpha,6-alpha)-
CID 3058346
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-alpha,6-beta)-
CID 3058347
Lomevactone
CID 11758301
(1S,3aR,8aR,8bR)-1-(4-chlorophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 11024034
6-(4-Chlorophenyl)-3-ethyl-5,5-dimethyldihydro-2H-pyran-2,4(3H)-dione
CID 546564
3-(4-Chlorophenyl)-4-methyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573492

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one?
The IUPAC name of (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one (CID 58573734) is (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one.
What is the SMILES notation for (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one?
The canonical SMILES for (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one is CC1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one?
The InChIKey is QNQSZYRUBCVBEK-FEZAJYJGSA-N. The full InChI is InChI=1S/C18H16Cl2O2/c1-11-9-16(13-3-2-4-15(20)10-13)17(22-18(11)21)12-5-7-14(19)8-6-12/h2-8,10-11,16-17H,9H2,1H3/t11?,16-,17+/m1/s1.
What are the key properties of (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one?
(5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one has a molecular weight of 335.23 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyloxan-2-one is sourced from PubChem (CID 58573734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).