(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-iodopentanoic acid

C21H34FIO4 — CID 22813286

IUPAC(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-iodopentanoic acid
SMILESCCCC[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
InChIInChI=1S/C21H34FIO4/c1-3-4-6-16(22)18(24)10-9-14-13(2)11-19-15(14)12-20(27-19)17(23)7-5-8-21(25)26/h9-10,13-20,24H,3-8,11-12H2,1-2H3,(H,25,26)/b10-9+/t13-,14-,15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyXKXZETDRIWEROB-OIIFTEEESA-N
MW496.40 g/mol
LogP4.92
Rot. Bonds11

About (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-iodopentanoic acid

(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-iodopentanoic acid (PubChem CID 22813286) has the molecular formula C21H34FIO4 and a molecular weight of 496.40 g/mol. Its IUPAC name is (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-iodopentanoic acid.

Molecular Properties

Compound Name(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-iodopentanoic acid
PubChem CID22813286
Molecular FormulaC21H34FIO4
Molecular Weight496.40 g/mol
Exact Mass496.15
IUPAC Name(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-iodopentanoic acid
SMILESCCCC[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
InChIInChI=1S/C21H34FIO4/c1-3-4-6-16(22)18(24)10-9-14-13(2)11-19-15(14)12-20(27-19)17(23)7-5-8-21(25)26/h9-10,13-20,24H,3-8,11-12H2,1-2H3,(H,25,26)/b10-9+/t13-,14-,15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyXKXZETDRIWEROB-OIIFTEEESA-N
XLogP4.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (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-iodopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-iodopentanoic acid?
The IUPAC name of (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-iodopentanoic acid (CID 22813286) is (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-iodopentanoic acid.
What is the SMILES notation for (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-iodopentanoic acid?
The canonical SMILES for (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-iodopentanoic 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.
What is the InChIKey of (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-iodopentanoic acid?
The InChIKey is XKXZETDRIWEROB-OIIFTEEESA-N. The full InChI is InChI=1S/C21H34FIO4/c1-3-4-6-16(22)18(24)10-9-14-13(2)11-19-15(14)12-20(27-19)17(23)7-5-8-21(25)26/h9-10,13-20,24H,3-8,11-12H2,1-2H3,(H,25,26)/b10-9+/t13-,14-,15-,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (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-iodopentanoic acid?
(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-iodopentanoic acid has a molecular weight of 496.40 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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-iodopentanoic acid is sourced from PubChem (CID 22813286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).