(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one

C21H20Cl2O3 — CID 170225553

IUPAC(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
SMILESCC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C21H20Cl2O3/c1-13(24)11-21(2)12-18(15-4-3-5-17(23)10-15)19(26-20(21)25)14-6-8-16(22)9-7-14/h3-10,18-19H,11-12H2,1-2H3/t18-,19+,21+/m1/s1
InChIKeyVUSCEVVQBUDKMJ-DYXWJJEUSA-N
MW391.29 g/mol
LogP5.75
Rot. Bonds4

About (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one

(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one (PubChem CID 170225553) has the molecular formula C21H20Cl2O3 and a molecular weight of 391.29 g/mol. Its IUPAC name is (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one.

Molecular Properties

Compound Name(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
PubChem CID170225553
Molecular FormulaC21H20Cl2O3
Molecular Weight391.29 g/mol
Exact Mass390.08
IUPAC Name(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
SMILESCC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C21H20Cl2O3/c1-13(24)11-21(2)12-18(15-4-3-5-17(23)10-15)19(26-20(21)25)14-6-8-16(22)9-7-14/h3-10,18-19H,11-12H2,1-2H3/t18-,19+,21+/m1/s1
InChIKeyVUSCEVVQBUDKMJ-DYXWJJEUSA-N
XLogP5.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one with MolForge

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Related Compounds

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
CID 122537195
(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
CID 86731825
(2R,4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-6-[(2R)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-(2-oxopropyl)cyclohexan-1-one
CID 170060630
methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 67999888
methyl 2-[(3R,5R,6S)-1-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573862
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2,2-dimethylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 142371878
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998943
(5S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)oxan-2-one
CID 129153630
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67998355
methyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxypentan-3-yl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 70644701
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422603

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one?
The IUPAC name of (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one (CID 170225553) is (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one.
What is the SMILES notation for (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one?
The canonical SMILES for (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one is CC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one?
The InChIKey is VUSCEVVQBUDKMJ-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H20Cl2O3/c1-13(24)11-21(2)12-18(15-4-3-5-17(23)10-15)19(26-20(21)25)14-6-8-16(22)9-7-14/h3-10,18-19H,11-12H2,1-2H3/t18-,19+,21+/m1/s1.
What are the key properties of (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one?
(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one has a molecular weight of 391.29 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one is sourced from PubChem (CID 170225553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).