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

C31H53NO7 — CID 121479731

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

[1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 121479731) has the molecular formula C31H53NO7 and a molecular weight of 551.77 g/mol. Its IUPAC name is [1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-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-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 121479731
• Molecular Formula: C31H53NO7
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.38
• IUPAC Name: [1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CC(C)C1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)C)C(C)CC2CCC(C)C(O)C2)O1
• InChI: InChI=1S/C31H53NO7/c1-18(2)26-14-12-22(7)31(37,39-26)28(34)29(35)32-15-9-8-10-24(32)30(36)38-27(19(3)4)21(6)16-23-13-11-20(5)25(33)17-23/h18-27,33,37H,8-17H2,1-7H3
• InChIKey: FRWSWVDQVKPXLV-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-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-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 121479731) is [1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-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-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-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-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CC(C)C1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)C)C(C)CC2CCC(C)C(O)C2)O1.

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

The InChIKey is FRWSWVDQVKPXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO7/c1-18(2)26-14-12-22(7)31(37,39-26)28(34)29(35)32-15-9-8-10-24(32)30(36)38-27(19(3)4)21(6)16-23-13-11-20(5)25(33)17-23/h18-27,33,37H,8-17H2,1-7H3.

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

[1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 551.77 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 121479731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).