(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one

C17H19ClO4 — CID 98171853

IUPAC(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(18)7-5-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15-,16-,17-/m1/s1
InChIKeyVFCCNJCFFPULCZ-QBPKDAKJSA-N
MW322.79 g/mol
LogP2.56
Rot. Bonds3

About (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one

(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 98171853) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID98171853
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Name(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(18)7-5-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15-,16-,17-/m1/s1
InChIKeyVFCCNJCFFPULCZ-QBPKDAKJSA-N
XLogP2.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 98171853) is (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one is CC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is VFCCNJCFFPULCZ-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H19ClO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(18)7-5-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 322.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 98171853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).