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

C24H29BrO6 — CID 2844820

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

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2844820) has the molecular formula C24H29BrO6 and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• PubChem CID: 2844820
• Molecular Formula: C24H29BrO6
• Molecular Weight: 493.39 g/mol
• Exact Mass: 492.11
• IUPAC Name: 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• SMILES: COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(Br)c1O
• InChI: InChI=1S/C24H29BrO6/c1-23(2)8-14(26)20(15(27)9-23)19(12-6-13(25)22(30)18(7-12)31-5)21-16(28)10-24(3,4)11-17(21)29/h6-7,19-20,28,30H,8-11H2,1-5H3
• InChIKey: ADPFLIDQLNSMDP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2844820) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

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

The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(Br)c1O.

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

The InChIKey is ADPFLIDQLNSMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrO6/c1-23(2)8-14(26)20(15(27)9-23)19(12-6-13(25)22(30)18(7-12)31-5)21-16(28)10-24(3,4)11-17(21)29/h6-7,19-20,28,30H,8-11H2,1-5H3.

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

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 493.39 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2844820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).