[1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C31H47NO8 — CID 166735762

About [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

[1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 166735762) has the molecular formula C31H47NO8 and a molecular weight of 561.72 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 166735762
• Molecular Formula: C31H47NO8
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.33
• IUPAC Name: [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C)C)CCC2C)C(C)C)cc1OC
• InChI: InChI=1S/C31H47NO8/c1-19(2)24(15-12-22-13-16-26(37-6)27(18-22)38-7)39-30(35)23-10-8-9-17-32(23)29(34)28(33)31(36)21(5)11-14-25(40-31)20(3)4/h13,16,18-21,23-25,36H,8-12,14-15,17H2,1-7H3
• InChIKey: VTLXJAQKZDJRRK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 166735762) is [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C)C)CCC2C)C(C)C)cc1OC.

What is the InChIKey of [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is VTLXJAQKZDJRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO8/c1-19(2)24(15-12-22-13-16-26(37-6)27(18-22)38-7)39-30(35)23-10-8-9-17-32(23)29(34)28(33)31(36)21(5)11-14-25(40-31)20(3)4/h13,16,18-21,23-25,36H,8-12,14-15,17H2,1-7H3.

What are the key properties of [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

[1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 166735762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).