[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol

C26H37O6P — CID 23850231

About [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol

[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol (PubChem CID 23850231) has the molecular formula C26H37O6P and a molecular weight of 476.55 g/mol. Its IUPAC name is [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol.

Molecular Properties

• Compound Name: [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
• PubChem CID: 23850231
• Molecular Formula: C26H37O6P
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.23
• IUPAC Name: [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
• SMILES: COc1cc(C(O)P(=O)(OC2CC(C)CCC2C(C)C)c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C26H37O6P/c1-17(2)21-13-12-18(3)14-22(21)32-33(28,20-10-8-7-9-11-20)26(27)19-15-23(29-4)25(31-6)24(16-19)30-5/h7-11,15-18,21-22,26-27H,12-14H2,1-6H3
• InChIKey: LEUVHAUFNXYYTQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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 [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?

The IUPAC name of [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol (CID 23850231) is [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol.

What is the SMILES notation for [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?

The canonical SMILES for [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol is COc1cc(C(O)P(=O)(OC2CC(C)CCC2C(C)C)c2ccccc2)cc(OC)c1OC.

What is the InChIKey of [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?

The InChIKey is LEUVHAUFNXYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O6P/c1-17(2)21-13-12-18(3)14-22(21)32-33(28,20-10-8-7-9-11-20)26(27)19-15-23(29-4)25(31-6)24(16-19)30-5/h7-11,15-18,21-22,26-27H,12-14H2,1-6H3.

What are the key properties of [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol?

[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol has a molecular weight of 476.55 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]-(3,4,5-trimethoxyphenyl)methanol is sourced from PubChem (CID 23850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).