1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene

C38H52O6P2 — CID 102226548

About 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene

1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene (PubChem CID 102226548) has the molecular formula C38H52O6P2 and a molecular weight of 666.78 g/mol. Its IUPAC name is 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene.

Molecular Properties

• Compound Name: 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
• PubChem CID: 102226548
• Molecular Formula: C38H52O6P2
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.32
• IUPAC Name: 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Oc1ccc(OP(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C38H52O6P2/c1-27(2)35-23-17-29(5)25-37(35)43-45(39,33-13-9-7-10-14-33)41-31-19-21-32(22-20-31)42-46(40,34-15-11-8-12-16-34)44-38-26-30(6)18-24-36(38)28(3)4/h7-16,19-22,27-30,35-38H,17-18,23-26H2,1-6H3/t29-,30-,35+,36+,37-,38-,45?,46?/m1/s1
• InChIKey: MRZDDVOZZHDLNG-CABDCMTHSA-N
• XLogP: 10.44
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene?

The IUPAC name of 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene (CID 102226548) is 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene.

What is the SMILES notation for 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene?

The canonical SMILES for 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(Oc1ccc(OP(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene?

The InChIKey is MRZDDVOZZHDLNG-CABDCMTHSA-N. The full InChI is InChI=1S/C38H52O6P2/c1-27(2)35-23-17-29(5)25-37(35)43-45(39,33-13-9-7-10-14-33)41-31-19-21-32(22-20-31)42-46(40,34-15-11-8-12-16-34)44-38-26-30(6)18-24-36(38)28(3)4/h7-16,19-22,27-30,35-38H,17-18,23-26H2,1-6H3/t29-,30-,35+,36+,37-,38-,45?,46?/m1/s1.

What are the key properties of 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene?

1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene has a molecular weight of 666.78 g/mol, XLogP of 10.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene is sourced from PubChem (CID 102226548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).