[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate

C₁₈H₃₂N₂O₆ — CID 118547647

About [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate

[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate (PubChem CID 118547647) has the molecular formula C₁₈H₃₂N₂O₆ and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate
• PubChem CID: 118547647
• Molecular Formula: C₁₈H₃₂N₂O₆
• Molecular Weight: 372.46 g/mol
• Exact Mass: 372.23
• IUPAC Name: [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OC1/C=C\C(OC(=O)NC(C)(C)C)CC(O)C(O)C1
• InChI: InChI=1S/C18H32N2O6/c1-17(2,3)19-15(23)25-11-7-8-12(10-14(22)13(21)9-11)26-16(24)20-18(4,5)6/h7-8,11-14,21-22H,9-10H2,1-6H3,(H,19,23)(H,20,24)/b8-7-
• InChIKey: GJFVJXICBATRRQ-FPLPWBNLSA-N
• XLogP: 1.84
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.46
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?

The IUPAC name of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate (CID 118547647) is [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?

The canonical SMILES for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1/C=C\C(OC(=O)NC(C)(C)C)CC(O)C(O)C1.

What is the InChIKey of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?

The InChIKey is GJFVJXICBATRRQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-17(2,3)19-15(23)25-11-7-8-12(10-14(22)13(21)9-11)26-16(24)20-18(4,5)6/h7-8,11-14,21-22H,9-10H2,1-6H3,(H,19,23)(H,20,24)/b8-7-.

What are the key properties of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate?

[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate has a molecular weight of 372.46 g/mol, XLogP of 1.84, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 118547647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118547647 — identifiers, structure, computed properties (public domain)

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