[(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate

C34H48BrO5P — CID 124774585

About [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate

[(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate (PubChem CID 124774585) has the molecular formula C34H48BrO5P and a molecular weight of 647.63 g/mol. Its IUPAC name is [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate.

Molecular Properties

• Compound Name: [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate
• PubChem CID: 124774585
• Molecular Formula: C34H48BrO5P
• Molecular Weight: 647.63 g/mol
• Exact Mass: 646.24
• IUPAC Name: [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](OC(=O)c1ccccc1)c1ccc(Br)cc1
• InChI: InChI=1S/C34H48BrO5P/c1-22(2)29-18-12-24(5)20-31(29)39-41(37,40-32-21-25(6)13-19-30(32)23(3)4)34(27-14-16-28(35)17-15-27)38-33(36)26-10-8-7-9-11-26/h7-11,14-17,22-25,29-32,34H,12-13,18-21H2,1-6H3/t24-,25-,29-,30+,31-,32-,34-,41?/m1/s1
• InChIKey: IDYAKPSZJHEKMQ-OWRQBTEVSA-N
• XLogP: 10.45
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.63
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate?

The IUPAC name of [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate (CID 124774585) is [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate.

What is the SMILES notation for [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate?

The canonical SMILES for [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](OC(=O)c1ccccc1)c1ccc(Br)cc1.

What is the InChIKey of [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate?

The InChIKey is IDYAKPSZJHEKMQ-OWRQBTEVSA-N. The full InChI is InChI=1S/C34H48BrO5P/c1-22(2)29-18-12-24(5)20-31(29)39-41(37,40-32-21-25(6)13-19-30(32)23(3)4)34(27-14-16-28(35)17-15-27)38-33(36)26-10-8-7-9-11-26/h7-11,14-17,22-25,29-32,34H,12-13,18-21H2,1-6H3/t24-,25-,29-,30+,31-,32-,34-,41?/m1/s1.

What are the key properties of [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate?

[(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate has a molecular weight of 647.63 g/mol, XLogP of 10.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-(4-bromophenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl] benzoate is sourced from PubChem (CID 124774585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).