hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C33H54N2O6 — CID 163155621

About hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163155621) has the molecular formula C33H54N2O6 and a molecular weight of 574.80 g/mol. Its IUPAC name is hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163155621
• Molecular Formula: C33H54N2O6
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.40
• IUPAC Name: hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCCCCOC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
• InChI: InChI=1S/C33H54N2O6/c1-5-6-7-8-16-40-31(39)33-30(38)28-24(17-21(2)3)10-9-11-26(28)29(37)32(33,41-33)19-25(20-36)22(4)12-13-23-14-15-35-27(34)18-23/h21,23-24,26-28,35-36H,5-20,34H2,1-4H3/t23?,24?,26?,27?,28?,32-,33-/m0/s1
• InChIKey: YZUIKSBLZAHBJC-JFDULTOVSA-N
• XLogP: 4.61
• TPSA: 131.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163155621) is hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCCCCCOC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O.

What is the InChIKey of hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is YZUIKSBLZAHBJC-JFDULTOVSA-N. The full InChI is InChI=1S/C33H54N2O6/c1-5-6-7-8-16-40-31(39)33-30(38)28-24(17-21(2)3)10-9-11-26(28)29(37)32(33,41-33)19-25(20-36)22(4)12-13-23-14-15-35-27(34)18-23/h21,23-24,26-28,35-36H,5-20,34H2,1-4H3/t23?,24?,26?,27?,28?,32-,33-/m0/s1.

What are the key properties of hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 574.80 g/mol, XLogP of 4.61, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163155621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).