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

C23H27BrO4 — CID 124542848

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

2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 124542848) has the molecular formula C23H27BrO4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• PubChem CID: 124542848
• Molecular Formula: C23H27BrO4
• Molecular Weight: 447.37 g/mol
• Exact Mass: 446.11
• IUPAC Name: 2-[(S)-(3-bromophenyl)-(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)c2cccc(Br)c2)C(=O)C1
• InChI: InChI=1S/C23H27BrO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3/t19-/m1/s1
• InChIKey: DPXWNXOKFXGWIC-LJQANCHMSA-N
• XLogP: 5.31
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.37
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 124542848) is 2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

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

The canonical SMILES for 2-[(S)-(3-bromophenyl)-(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)c2cccc(Br)c2)C(=O)C1.

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

The InChIKey is DPXWNXOKFXGWIC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27BrO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3/t19-/m1/s1.

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

2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 447.37 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 124542848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).