[1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate

C29H42O5S — CID 70167126

About [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate

[1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate (PubChem CID 70167126) has the molecular formula C29H42O5S and a molecular weight of 502.72 g/mol. Its IUPAC name is [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate.

Molecular Properties

• Compound Name: [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate
• PubChem CID: 70167126
• Molecular Formula: C29H42O5S
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.28
• IUPAC Name: [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate
• SMILES: CC(=O)OC(C=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C)=CCO
• InChI: InChI=1S/C29H42O5S/c1-20-10-12-26(13-11-20)35(32,33)27(28-23(4)9-8-15-29(28,6)7)19-22(3)18-25(34-24(5)31)17-21(2)14-16-30/h10-14,18,25,27,30H,8-9,15-17,19H2,1-7H3
• InChIKey: GWDBSEAVAPWCGF-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate?

The IUPAC name of [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate (CID 70167126) is [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate.

What is the SMILES notation for [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate?

The canonical SMILES for [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate is CC(=O)OC(C=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C)=CCO.

What is the InChIKey of [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate?

The InChIKey is GWDBSEAVAPWCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5S/c1-20-10-12-26(13-11-20)35(32,33)27(28-23(4)9-8-15-29(28,6)7)19-22(3)18-25(34-24(5)31)17-21(2)14-16-30/h10-14,18,25,27,30H,8-9,15-17,19H2,1-7H3.

What are the key properties of [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate?

[1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate has a molecular weight of 502.72 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate is sourced from PubChem (CID 70167126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).