5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid

C22H36F2O4 — CID 57043391

About 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid

5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid (PubChem CID 57043391) has the molecular formula C22H36F2O4 and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid.

Molecular Properties

• Compound Name: 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
• PubChem CID: 57043391
• Molecular Formula: C22H36F2O4
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.26
• IUPAC Name: 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
• SMILES: CCCCC(F)(F)CC=C[C@H]1[C@H]2C[C@H](CCC(C)CC(=O)OO)O[C@H]2C[C@H]1C
• InChI: InChI=1S/C22H36F2O4/c1-4-5-10-22(23,24)11-6-7-18-16(3)13-20-19(18)14-17(27-20)9-8-15(2)12-21(25)28-26/h6-7,15-20,26H,4-5,8-14H2,1-3H3/t15?,16-,17+,18-,19-,20+/m1/s1
• InChIKey: ZGWLGHGYPVZTOP-CKBJSLFLSA-N
• XLogP: 6.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?

The IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid (CID 57043391) is 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid.

What is the SMILES notation for 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?

The canonical SMILES for 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid is CCCCC(F)(F)CC=C[C@H]1[C@H]2C[C@H](CCC(C)CC(=O)OO)O[C@H]2C[C@H]1C.

What is the InChIKey of 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?

The InChIKey is ZGWLGHGYPVZTOP-CKBJSLFLSA-N. The full InChI is InChI=1S/C22H36F2O4/c1-4-5-10-22(23,24)11-6-7-18-16(3)13-20-19(18)14-17(27-20)9-8-15(2)12-21(25)28-26/h6-7,15-20,26H,4-5,8-14H2,1-3H3/t15?,16-,17+,18-,19-,20+/m1/s1.

What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?

5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid has a molecular weight of 402.52 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3aR,4S,5R,6aS)-4-(4,4-difluorooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid is sourced from PubChem (CID 57043391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).