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

C22H37FO4 — CID 57192684

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

5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (PubChem CID 57192684) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.

Molecular Properties

• Compound Name: 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
• PubChem CID: 57192684
• Molecular Formula: C22H37FO4
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.27
• IUPAC Name: 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
• SMILES: CCCC[C@@H](F)[C@H](C)C=C[C@H]1[C@H]2C[C@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C
• InChI: InChI=1S/C22H37FO4/c1-4-5-9-20(23)15(2)11-12-18-16(3)13-21-19(18)14-17(26-21)8-6-7-10-22(24)27-25/h11-12,15-21,25H,4-10,13-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m1/s1
• InChIKey: OQZFYSOZQBRQPF-UOZQCWKMSA-N
• XLogP: 5.71
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (CID 57192684) is 5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.

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

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

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

The InChIKey is OQZFYSOZQBRQPF-UOZQCWKMSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-9-20(23)15(2)11-12-18-16(3)13-21-19(18)14-17(26-21)8-6-7-10-22(24)27-25/h11-12,15-21,25H,4-10,13-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m1/s1.

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

5-[(2S,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid has a molecular weight of 384.53 g/mol, XLogP of 5.71, 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-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is sourced from PubChem (CID 57192684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).