(2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid

C21H32FIO6 — CID 57260937

About (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid

(2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (PubChem CID 57260937) has the molecular formula C21H32FIO6 and a molecular weight of 526.38 g/mol. Its IUPAC name is (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
• PubChem CID: 57260937
• Molecular Formula: C21H32FIO6
• Molecular Weight: 526.38 g/mol
• Exact Mass: 526.12
• IUPAC Name: (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
• SMILES: CCCC[C@@H](F)[C@H](O)C=C[C@H]1[C@H]2C[C@H]([C@H](I)CCCC(=O)O)O[C@H]2C[C@H]1C(=O)O
• InChI: InChI=1S/C21H32FIO6/c1-2-3-5-15(22)17(24)9-8-12-13-10-19(16(23)6-4-7-20(25)26)29-18(13)11-14(12)21(27)28/h8-9,12-19,24H,2-7,10-11H2,1H3,(H,25,26)(H,27,28)/t12-,13+,14+,15+,16+,17+,18-,19+/m0/s1
• InChIKey: DTVKBOIDCWCRCU-JDGMNOCOSA-N
• XLogP: 3.98
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (CID 57260937) is (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid.

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

The canonical SMILES for (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid is CCCC[C@@H](F)[C@H](O)C=C[C@H]1[C@H]2C[C@H]([C@H](I)CCCC(=O)O)O[C@H]2C[C@H]1C(=O)O.

What is the InChIKey of (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?

The InChIKey is DTVKBOIDCWCRCU-JDGMNOCOSA-N. The full InChI is InChI=1S/C21H32FIO6/c1-2-3-5-15(22)17(24)9-8-12-13-10-19(16(23)6-4-7-20(25)26)29-18(13)11-14(12)21(27)28/h8-9,12-19,24H,2-7,10-11H2,1H3,(H,25,26)(H,27,28)/t12-,13+,14+,15+,16+,17+,18-,19+/m0/s1.

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

(2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid has a molecular weight of 526.38 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid is sourced from PubChem (CID 57260937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).