2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate

C28H38N2O10 — CID 110184847

About 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate

2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate (PubChem CID 110184847) has the molecular formula C28H38N2O10 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate
• PubChem CID: 110184847
• Molecular Formula: C28H38N2O10
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.25
• IUPAC Name: 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)OCCCN2CC[NH+](C(C)C(O)c3ccccc3)CC2)cc(OC)c1OC.O=C([O-])C(=O)O
• InChI: InChI=1S/C26H36N2O6.C2H2O4/c1-19(24(29)20-9-6-5-7-10-20)28-14-12-27(13-15-28)11-8-16-34-26(30)21-17-22(31-2)25(33-4)23(18-21)32-3;3-1(4)2(5)6/h5-7,9-10,17-19,24,29H,8,11-16H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: UWQLRAJORNAVFP-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 159.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	-0.60
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 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate?

The IUPAC name of 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate (CID 110184847) is 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate.

What is the SMILES notation for 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate?

The canonical SMILES for 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCN2CC[NH+](C(C)C(O)c3ccccc3)CC2)cc(OC)c1OC.O=C([O-])C(=O)O.

What is the InChIKey of 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate?

The InChIKey is UWQLRAJORNAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6.C2H2O4/c1-19(24(29)20-9-6-5-7-10-20)28-14-12-27(13-15-28)11-8-16-34-26(30)21-17-22(31-2)25(33-4)23(18-21)32-3;3-1(4)2(5)6/h5-7,9-10,17-19,24,29H,8,11-16H2,1-4H3;(H,3,4)(H,5,6).

What are the key properties of 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate?

2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate has a molecular weight of 562.62 g/mol, XLogP of -0.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 110184847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).