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

C22H36FIO4 — CID 22813263

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

methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 22813263) has the molecular formula C22H36FIO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

Molecular Properties

• Compound Name: methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
• PubChem CID: 22813263
• Molecular Formula: C22H36FIO4
• Molecular Weight: 510.43 g/mol
• Exact Mass: 510.16
• IUPAC Name: methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
• SMILES: CCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H]([C@@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C
• InChI: InChI=1S/C22H36FIO4/c1-4-5-7-17(23)19(25)11-10-15-14(2)12-20-16(15)13-21(28-20)18(24)8-6-9-22(26)27-3/h10-11,14-21,25H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17-,18+,19-,20+,21+/m1/s1
• InChIKey: AOHFAGDQTHNFRQ-DMBPGOMYSA-N
• XLogP: 5.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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 methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?

The IUPAC name of methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 22813263) is methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

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

The canonical SMILES for methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is CCCC[C@@H](F)[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H]([C@@H](I)CCCC(=O)OC)O[C@H]2C[C@H]1C.

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

The InChIKey is AOHFAGDQTHNFRQ-DMBPGOMYSA-N. The full InChI is InChI=1S/C22H36FIO4/c1-4-5-7-17(23)19(25)11-10-15-14(2)12-20-16(15)13-21(28-20)18(24)8-6-9-22(26)27-3/h10-11,14-21,25H,4-9,12-13H2,1-3H3/b11-10+/t14-,15-,16-,17-,18+,19-,20+,21+/m1/s1.

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

methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate has a molecular weight of 510.43 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is sourced from PubChem (CID 22813263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).