2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol

C23H31O3P — CID 127258140

About 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol

2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol (PubChem CID 127258140) has the molecular formula C23H31O3P and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol.

Molecular Properties

• Compound Name: 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
• PubChem CID: 127258140
• Molecular Formula: C23H31O3P
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.20
• IUPAC Name: 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol
• SMILES: Cc1cccc(P(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)c1O
• InChI: InChI=1S/C23H31O3P/c1-16(2)20-14-13-17(3)15-21(20)26-27(25,19-10-6-5-7-11-19)22-12-8-9-18(4)23(22)24/h5-12,16-17,20-21,24H,13-15H2,1-4H3/t17-,20+,21-,27?/m1/s1
• InChIKey: PPXUKKCDKGYWHB-CJCLZUPWSA-N
• XLogP: 5.41
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?

The IUPAC name of 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol (CID 127258140) is 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol.

What is the SMILES notation for 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?

The canonical SMILES for 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol is Cc1cccc(P(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2)c1O.

What is the InChIKey of 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?

The InChIKey is PPXUKKCDKGYWHB-CJCLZUPWSA-N. The full InChI is InChI=1S/C23H31O3P/c1-16(2)20-14-13-17(3)15-21(20)26-27(25,19-10-6-5-7-11-19)22-12-8-9-18(4)23(22)24/h5-12,16-17,20-21,24H,13-15H2,1-4H3/t17-,20+,21-,27?/m1/s1.

What are the key properties of 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol?

2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol has a molecular weight of 386.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]phenol is sourced from PubChem (CID 127258140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).