2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C23H26ClNO6 — CID 7222383

About 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7222383) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• PubChem CID: 7222383
• Molecular Formula: C23H26ClNO6
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• SMILES: CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)C1
• InChI: InChI=1S/C23H26ClNO6/c1-22(2)8-15(26)20(16(27)9-22)19(13-7-12(25(30)31)5-6-14(13)24)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,28H,8-11H2,1-4H3/t19-/m0/s1
• InChIKey: DBPFAJNWKCOZOA-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 114.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The IUPAC name of 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7222383) is 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

What is the SMILES notation for 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The canonical SMILES for 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)C1.

What is the InChIKey of 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The InChIKey is DBPFAJNWKCOZOA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-22(2)8-15(26)20(16(27)9-22)19(13-7-12(25(30)31)5-6-14(13)24)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,28H,8-11H2,1-4H3/t19-/m0/s1.

What are the key properties of 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7222383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).