tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide

C50H82BrO4P — CID 164946769

About tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide

tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide (PubChem CID 164946769) has the molecular formula C50H82BrO4P and a molecular weight of 858.08 g/mol. Its IUPAC name is tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide.

Molecular Properties

• Compound Name: tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide
• PubChem CID: 164946769
• Molecular Formula: C50H82BrO4P
• Molecular Weight: 858.08 g/mol
• Exact Mass: 856.51
• IUPAC Name: tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCCC[P+](C6CCCCC6)(C6CCCCC6)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.[Br-]
• InChI: InChI=1S/C50H82O4P.BrH/c1-35-25-30-50(52-34-35)36(2)47-45(54-50)33-44-42-24-23-37-32-38(26-28-48(37,3)43(42)27-29-49(44,47)4)53-46(51)22-14-15-31-55(39-16-8-5-9-17-39,40-18-10-6-11-19-40)41-20-12-7-13-21-41;/h23,35-36,38-45,47H,5-22,24-34H2,1-4H3;1H/q+1;/p-1/t35-,36+,38+,42-,43+,44+,45+,47+,48+,49+,50-;/m1./s1
• InChIKey: VLTLRJSIWQEEGD-LVHIKINPSA-M
• XLogP: 10.45
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.08
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide?

The IUPAC name of tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide (CID 164946769) is tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide.

What is the SMILES notation for tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide?

The canonical SMILES for tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCCC[P+](C6CCCCC6)(C6CCCCC6)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.[Br-].

What is the InChIKey of tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide?

The InChIKey is VLTLRJSIWQEEGD-LVHIKINPSA-M. The full InChI is InChI=1S/C50H82O4P.BrH/c1-35-25-30-50(52-34-35)36(2)47-45(54-50)33-44-42-24-23-37-32-38(26-28-48(37,3)43(42)27-29-49(44,47)4)53-46(51)22-14-15-31-55(39-16-8-5-9-17-39,40-18-10-6-11-19-40)41-20-12-7-13-21-41;/h23,35-36,38-45,47H,5-22,24-34H2,1-4H3;1H/q+1;/p-1/t35-,36+,38+,42-,43+,44+,45+,47+,48+,49+,50-;/m1./s1.

What are the key properties of tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide?

tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide has a molecular weight of 858.08 g/mol, XLogP of 10.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tricyclohexyl-[5-oxo-5-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxypentyl]phosphanium bromide is sourced from PubChem (CID 164946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).