2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C25H31BrO6 — CID 6963603

About 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 6963603) has the molecular formula C25H31BrO6 and a molecular weight of 507.42 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 6963603
• Molecular Formula: C25H31BrO6
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• SMILES: COc1cc(OC)c(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1Br
• InChI: InChI=1S/C25H31BrO6/c1-24(2)9-15(27)22(16(28)10-24)21(23-17(29)11-25(3,4)12-18(23)30)13-7-14(26)20(32-6)8-19(13)31-5/h7-8,21,27,29H,9-12H2,1-6H3
• InChIKey: WVIVDYGHRPNAME-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 6963603) is 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is COc1cc(OC)c(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1Br.

What is the InChIKey of 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The InChIKey is WVIVDYGHRPNAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrO6/c1-24(2)9-15(27)22(16(28)10-24)21(23-17(29)11-25(3,4)12-18(23)30)13-7-14(26)20(32-6)8-19(13)31-5/h7-8,21,27,29H,9-12H2,1-6H3.

What are the key properties of 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 507.42 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6963603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).