3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol

C27H40O4S — CID 70169338

About 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol

3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol (PubChem CID 70169338) has the molecular formula C27H40O4S and a molecular weight of 460.68 g/mol. Its IUPAC name is 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol.

Molecular Properties

• Compound Name: 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol
• PubChem CID: 70169338
• Molecular Formula: C27H40O4S
• Molecular Weight: 460.68 g/mol
• Exact Mass: 460.26
• IUPAC Name: 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol
• SMILES: CC(=CCO)CC(O)C=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H40O4S/c1-19-9-11-24(12-10-19)32(30,31)25(26-22(4)8-7-14-27(26,5)6)18-21(3)17-23(29)16-20(2)13-15-28/h9-13,17,23,25,28-29H,7-8,14-16,18H2,1-6H3
• InChIKey: PZZXGHWYEHUFSX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol?

The IUPAC name of 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol (CID 70169338) is 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol.

What is the SMILES notation for 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol?

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

What is the InChIKey of 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol?

The InChIKey is PZZXGHWYEHUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4S/c1-19-9-11-24(12-10-19)32(30,31)25(26-22(4)8-7-14-27(26,5)6)18-21(3)17-23(29)16-20(2)13-15-28/h9-13,17,23,25,28-29H,7-8,14-16,18H2,1-6H3.

What are the key properties of 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol?

3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol has a molecular weight of 460.68 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol is sourced from PubChem (CID 70169338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).