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

C22H37FO4 — CID 57232201

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

5-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid (PubChem CID 57232201) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 5-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-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-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
• PubChem CID: 57232201
• Molecular Formula: C22H37FO4
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.27
• IUPAC Name: 5-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
• SMILES: CCCC[C@@H](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/C22H37FO4/c1-4-5-7-17(23)8-6-9-19-16(3)13-21-20(19)14-18(26-21)11-10-15(2)12-22(24)27-25/h6,9,15-21,25H,4-5,7-8,10-14H2,1-3H3/t15?,16-,17-,18-,19-,20-,21+/m1/s1
• InChIKey: MWRZGIHLYWCAHQ-RJAZSMOASA-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': '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-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-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-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid (CID 57232201) is 5-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-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-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-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-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid is CCCC[C@@H](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-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?

The InChIKey is MWRZGIHLYWCAHQ-RJAZSMOASA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-7-17(23)8-6-9-19-16(3)13-21-20(19)14-18(26-21)11-10-15(2)12-22(24)27-25/h6,9,15-21,25H,4-5,7-8,10-14H2,1-3H3/t15?,16-,17-,18-,19-,20-,21+/m1/s1.

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

5-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-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 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-[(2R,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-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 57232201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).