1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one

C26H34O3S — CID 173449342

About 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one

1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one (PubChem CID 173449342) has the molecular formula C26H34O3S and a molecular weight of 426.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one
• PubChem CID: 173449342
• Molecular Formula: C26H34O3S
• Molecular Weight: 426.62 g/mol
• Exact Mass: 426.22
• IUPAC Name: 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CCCC(C)=CC(=O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H34O3S/c1-20(16-17-24-22(3)13-10-18-26(24,4)5)11-9-12-21(2)19-25(27)30(28,29)23-14-7-6-8-15-23/h6-8,11,14-17,19H,9-10,12-13,18H2,1-5H3
• InChIKey: NZKYFAIZEJLXKW-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.62
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one?

The IUPAC name of 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one (CID 173449342) is 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one.

What is the SMILES notation for 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one?

The canonical SMILES for 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one is CC(C=CC1=C(C)CCCC1(C)C)=CCCC(C)=CC(=O)S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one?

The InChIKey is NZKYFAIZEJLXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3S/c1-20(16-17-24-22(3)13-10-18-26(24,4)5)11-9-12-21(2)19-25(27)30(28,29)23-14-7-6-8-15-23/h6-8,11,14-17,19H,9-10,12-13,18H2,1-5H3.

What are the key properties of 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one?

1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one has a molecular weight of 426.62 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one is sourced from PubChem (CID 173449342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).