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

C22H35F2IO4 — CID 57192941

About methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-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-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 57192941) has the molecular formula C22H35F2IO4 and a molecular weight of 528.42 g/mol. Its IUPAC name is methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-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-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
• PubChem CID: 57192941
• Molecular Formula: C22H35F2IO4
• Molecular Weight: 528.42 g/mol
• Exact Mass: 528.15
• IUPAC Name: methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
• SMILES: CCCCC(F)(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/C22H35F2IO4/c1-4-5-11-22(23,24)20(26)10-9-15-14(2)12-18-16(15)13-19(29-18)17(25)7-6-8-21(27)28-3/h9-10,14-20,26H,4-8,11-13H2,1-3H3/t14-,15-,16-,17+,18+,19+,20-/m1/s1
• InChIKey: MGCLCRLBJZYPIZ-VSKDJGRCSA-N
• XLogP: 5.31
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	5.31
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-[(3R)-4,4-difluoro-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-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 57192941) is methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-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-[(3R)-4,4-difluoro-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-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is CCCCC(F)(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-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?

The InChIKey is MGCLCRLBJZYPIZ-VSKDJGRCSA-N. The full InChI is InChI=1S/C22H35F2IO4/c1-4-5-11-22(23,24)20(26)10-9-15-14(2)12-18-16(15)13-19(29-18)17(25)7-6-8-21(27)28-3/h9-10,14-20,26H,4-8,11-13H2,1-3H3/t14-,15-,16-,17+,18+,19+,20-/m1/s1.

What are the key properties of methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-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-[(3R)-4,4-difluoro-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 528.42 g/mol, XLogP of 5.31, 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-[(3R)-4,4-difluoro-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 57192941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).