2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol

C25H33O4P — CID 131847888

About 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol

2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol (PubChem CID 131847888) has the molecular formula C25H33O4P and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol
• PubChem CID: 131847888
• Molecular Formula: C25H33O4P
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.21
• IUPAC Name: 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol
• SMILES: C=Cc1ccc(C[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2cc(O)ccc2O)cc1
• InChI: InChI=1S/C25H33O4P/c1-5-19-7-9-20(10-8-19)16-30(28,25-15-21(26)11-13-23(25)27)29-24-14-18(4)6-12-22(24)17(2)3/h5,7-11,13,15,17-18,22,24,26-27H,1,6,12,14,16H2,2-4H3/t18-,22+,24-,30+/m1/s1
• InChIKey: PGOJYDCDIZQEAL-XAHXOMTKSA-N
• XLogP: 6.32
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol?

The IUPAC name of 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol (CID 131847888) is 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol.

What is the SMILES notation for 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol?

The canonical SMILES for 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol is C=Cc1ccc(C[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2cc(O)ccc2O)cc1.

What is the InChIKey of 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol?

The InChIKey is PGOJYDCDIZQEAL-XAHXOMTKSA-N. The full InChI is InChI=1S/C25H33O4P/c1-5-19-7-9-20(10-8-19)16-30(28,25-15-21(26)11-13-23(25)27)29-24-14-18(4)6-12-22(24)17(2)3/h5,7-11,13,15,17-18,22,24,26-27H,1,6,12,14,16H2,2-4H3/t18-,22+,24-,30+/m1/s1.

What are the key properties of 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol?

2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol has a molecular weight of 428.51 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol is sourced from PubChem (CID 131847888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).