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

C28H47NO8 — CID 163880072

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

[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 163880072) has the molecular formula C28H47NO8 and a molecular weight of 525.68 g/mol. Its IUPAC name is [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 163880072
• Molecular Formula: C28H47NO8
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.33
• IUPAC Name: [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-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)CC2CCC(O)C(O)C2)O1
• InChI: InChI=1S/C28H47NO8/c1-16(2)24-12-9-18(4)28(35,37-24)25(32)26(33)29-13-7-6-8-21(29)27(34)36-19(5)17(3)14-20-10-11-22(30)23(31)15-20/h16-24,30-31,35H,6-15H2,1-5H3
• InChIKey: PSKJJVHMLOJCGJ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
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 [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 163880072) is [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

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

The canonical SMILES for [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-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)CC2CCC(O)C(O)C2)O1.

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

The InChIKey is PSKJJVHMLOJCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO8/c1-16(2)24-12-9-18(4)28(35,37-24)25(32)26(33)29-13-7-6-8-21(29)27(34)36-19(5)17(3)14-20-10-11-22(30)23(31)15-20/h16-24,30-31,35H,6-15H2,1-5H3.

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

[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 163880072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).