(2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde

C21H20Cl2O2 — CID 139065413

IUPAC(2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2Cl)C(C=O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H20Cl2O2/c1-12-19(14-7-3-5-9-17(14)22)16(11-24)20(13(2)21(12)25)15-8-4-6-10-18(15)23/h3-13,16,19-20H,1-2H3/t12-,13+,16?,19+,20-
InChIKeyKHZOQNCWRJZKNT-PXOXZKLGSA-N
MW375.30 g/mol
LogP5.53
Rot. Bonds3

About (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde

(2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde (PubChem CID 139065413) has the molecular formula C21H20Cl2O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde
PubChem CID139065413
Molecular FormulaC21H20Cl2O2
Molecular Weight375.30 g/mol
Exact Mass374.08
IUPAC Name(2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2Cl)C(C=O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H20Cl2O2/c1-12-19(14-7-3-5-9-17(14)22)16(11-24)20(13(2)21(12)25)15-8-4-6-10-18(15)23/h3-13,16,19-20H,1-2H3/t12-,13+,16?,19+,20-
InChIKeyKHZOQNCWRJZKNT-PXOXZKLGSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.30
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde?
The IUPAC name of (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde (CID 139065413) is (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde is C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2Cl)C(C=O)[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde?
The InChIKey is KHZOQNCWRJZKNT-PXOXZKLGSA-N. The full InChI is InChI=1S/C21H20Cl2O2/c1-12-19(14-7-3-5-9-17(14)22)16(11-24)20(13(2)21(12)25)15-8-4-6-10-18(15)23/h3-13,16,19-20H,1-2H3/t12-,13+,16?,19+,20-.
What are the key properties of (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde?
(2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde has a molecular weight of 375.30 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2,6-bis(2-chlorophenyl)-3,5-dimethyl-4-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 139065413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).