[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate

C25H33NO11 — CID 110184841

About [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate

[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 110184841) has the molecular formula C25H33NO11 and a molecular weight of 523.54 g/mol. Its IUPAC name is [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

• Compound Name: [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate
• PubChem CID: 110184841
• Molecular Formula: C25H33NO11
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate
• SMILES: COc1ccc(C(O)C(C)[NH2+]CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.O=C([O-])C(=O)O
• InChI: InChI=1S/C23H31NO7.C2H2O4/c1-15(21(25)16-7-9-18(27-2)10-8-16)24-11-6-12-31-23(26)17-13-19(28-3)22(30-5)20(14-17)29-4;3-1(4)2(5)6/h7-10,13-15,21,24-25H,6,11-12H2,1-5H3;(H,3,4)(H,5,6)
• InChIKey: KLPQNXBFWTZKOZ-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 177.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate?

The IUPAC name of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate (CID 110184841) is [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate.

What is the SMILES notation for [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate?

The canonical SMILES for [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate is COc1ccc(C(O)C(C)[NH2+]CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.O=C([O-])C(=O)O.

What is the InChIKey of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate?

The InChIKey is KLPQNXBFWTZKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7.C2H2O4/c1-15(21(25)16-7-9-18(27-2)10-8-16)24-11-6-12-31-23(26)17-13-19(28-3)22(30-5)20(14-17)29-4;3-1(4)2(5)6/h7-10,13-15,21,24-25H,6,11-12H2,1-5H3;(H,3,4)(H,5,6).

What are the key properties of [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate?

[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 523.54 g/mol, XLogP of -0.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 110184841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).