methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane

C26H35AlO4S — CID 73354230

About methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane

methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane (PubChem CID 73354230) has the molecular formula C26H35AlO4S and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane.

Molecular Properties

• Compound Name: methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane
• PubChem CID: 73354230
• Molecular Formula: C26H35AlO4S
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.21
• IUPAC Name: methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane
• SMILES: CSc1ccc(C#C[Al](C)C[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
• InChI: InChI=1S/C16H25O4.C9H7S.CH3.Al/c1-9-5-6-13-10(2)11(3)17-14-16(13)12(9)7-8-15(4,18-14)19-20-16;1-3-8-4-6-9(10-2)7-5-8;;/h9-14H,3,5-8H2,1-2,4H3;4-7H,2H3;1H3;/t9-,10+,11+,12+,13+,14-,15+,16-;;;/m1.../s1
• InChIKey: GLUXDODZLNTSQF-MSLJRCPKSA-N
• XLogP: 5.67
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?

The IUPAC name of methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane (CID 73354230) is methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane.

What is the SMILES notation for methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?

The canonical SMILES for methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane is CSc1ccc(C#C[Al](C)C[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1.

What is the InChIKey of methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?

The InChIKey is GLUXDODZLNTSQF-MSLJRCPKSA-N. The full InChI is InChI=1S/C16H25O4.C9H7S.CH3.Al/c1-9-5-6-13-10(2)11(3)17-14-16(13)12(9)7-8-15(4,18-14)19-20-16;1-3-8-4-6-9(10-2)7-5-8;;/h9-14H,3,5-8H2,1-2,4H3;4-7H,2H3;1H3;/t9-,10+,11+,12+,13+,14-,15+,16-;;;/m1.../s1.

What are the key properties of methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane?

methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane has a molecular weight of 470.61 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-(4-methylsulfanylphenyl)ethynyl]-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]alumane is sourced from PubChem (CID 73354230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).