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

C26H34O7 — CID 2832792

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

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2832792) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• PubChem CID: 2832792
• Molecular Formula: C26H34O7
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.23
• IUPAC Name: 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)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(OC)c1OC
• InChI: InChI=1S/C26H34O7/c1-25(2)10-15(27)22(16(28)11-25)21(23-17(29)12-26(3,4)13-18(23)30)14-8-19(31-5)24(33-7)20(9-14)32-6/h8-9,21-22,29H,10-13H2,1-7H3
• InChIKey: SMDPPMFMPBQMSR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2832792) is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

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

The canonical SMILES for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)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(OC)c1OC.

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

The InChIKey is SMDPPMFMPBQMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-25(2)10-15(27)22(16(28)11-25)21(23-17(29)12-26(3,4)13-18(23)30)14-8-19(31-5)24(33-7)20(9-14)32-6/h8-9,21-22,29H,10-13H2,1-7H3.

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

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 458.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2832792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).