hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C26H34O5 — CID 162824035

About hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162824035) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162824035
• Molecular Formula: C26H34O5
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.24
• IUPAC Name: hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCCCCOC(=O)C12OC1(CC=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O
• InChI: InChI=1S/C26H34O5/c1-6-7-8-9-15-30-24(29)26-23(28)21-19(16-18(4)5)11-10-12-20(21)22(27)25(26,31-26)14-13-17(2)3/h10-13,18H,6-9,14-16H2,1-5H3
• InChIKey: SRVSLLQIKQGUMY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 72.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'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 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162824035) is hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCCCOC(=O)C12OC1(CC=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O.

What is the InChIKey of hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is SRVSLLQIKQGUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-6-7-8-9-15-30-24(29)26-23(28)21-19(16-18(4)5)11-10-12-20(21)22(27)25(26,31-26)14-13-17(2)3/h10-13,18H,6-9,14-16H2,1-5H3.

What are the key properties of hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 426.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162824035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).