4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

C27H32BrNO8 — CID 11071947

About 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate (PubChem CID 11071947) has the molecular formula C27H32BrNO8 and a molecular weight of 578.46 g/mol. Its IUPAC name is 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
• PubChem CID: 11071947
• Molecular Formula: C27H32BrNO8
• Molecular Weight: 578.46 g/mol
• Exact Mass: 577.13
• IUPAC Name: 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
• SMILES: C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)OC(C#N)c3ccc(Br)cc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
• InChI: InChI=1S/C27H32BrNO8/c1-15-4-9-20-16(2)24(34-25-27(20)19(15)12-13-26(3,35-25)36-37-27)33-23(31)11-10-22(30)32-21(14-29)17-5-7-18(28)8-6-17/h5-8,15-16,19-21,24-25H,4,9-13H2,1-3H3/t15-,16-,19?,20?,21?,24-,25-,26+,27-/m1/s1
• InChIKey: HKFSOALXJZEFHI-MUGBLMPISA-N
• XLogP: 5.09
• TPSA: 113.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

The IUPAC name of 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate (CID 11071947) is 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate.

What is the SMILES notation for 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

The canonical SMILES for 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)OC(C#N)c3ccc(Br)cc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.

What is the InChIKey of 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

The InChIKey is HKFSOALXJZEFHI-MUGBLMPISA-N. The full InChI is InChI=1S/C27H32BrNO8/c1-15-4-9-20-16(2)24(34-25-27(20)19(15)12-13-26(3,35-25)36-37-27)33-23(31)11-10-22(30)32-21(14-29)17-5-7-18(28)8-6-17/h5-8,15-16,19-21,24-25H,4,9-13H2,1-3H3/t15-,16-,19?,20?,21?,24-,25-,26+,27-/m1/s1.

What are the key properties of 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate has a molecular weight of 578.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(4-bromophenyl)-cyanomethyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate is sourced from PubChem (CID 11071947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).