[(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate

C25H44FN3O7 — CID 130226499

About [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate

[(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate (PubChem CID 130226499) has the molecular formula C25H44FN3O7 and a molecular weight of 517.64 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate
• PubChem CID: 130226499
• Molecular Formula: C25H44FN3O7
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.32
• IUPAC Name: [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate
• SMILES: COC1C(OC(=O)NCCCCCCNC(=O)CNOF)CC[C@]2(CO2)C1C(C)(C)OCC=C(C)C
• InChI: InChI=1S/C25H44FN3O7/c1-18(2)11-15-33-24(3,4)22-21(32-5)19(10-12-25(22)17-34-25)35-23(31)28-14-9-7-6-8-13-27-20(30)16-29-36-26/h11,19,21-22,29H,6-10,12-17H2,1-5H3,(H,27,30)(H,28,31)/t19?,21?,22?,25-/m0/s1
• InChIKey: BVFSNUBXEMIAPR-JNEKPGMPSA-N
• XLogP: 3.12
• TPSA: 119.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	3.12
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate?

The IUPAC name of [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate (CID 130226499) is [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate.

What is the SMILES notation for [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate?

The canonical SMILES for [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate is COC1C(OC(=O)NCCCCCCNC(=O)CNOF)CC[C@]2(CO2)C1C(C)(C)OCC=C(C)C.

What is the InChIKey of [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate?

The InChIKey is BVFSNUBXEMIAPR-JNEKPGMPSA-N. The full InChI is InChI=1S/C25H44FN3O7/c1-18(2)11-15-33-24(3,4)22-21(32-5)19(10-12-25(22)17-34-25)35-23(31)28-14-9-7-6-8-13-27-20(30)16-29-36-26/h11,19,21-22,29H,6-10,12-17H2,1-5H3,(H,27,30)(H,28,31)/t19?,21?,22?,25-/m0/s1.

What are the key properties of [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate?

[(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate has a molecular weight of 517.64 g/mol, XLogP of 3.12, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 130226499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).