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

C21H33F2IO4 — CID 54153477

IUPACmethyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCCCC[C@@H](F)CC=C[C@H]1CC(O)[C@H]2OC(C(I)CCCC(=O)OC)[C@@H](F)[C@@H]21
InChIInChI=1S/C21H33F2IO4/c1-3-4-8-14(22)9-5-7-13-12-16(25)21-18(13)19(23)20(28-21)15(24)10-6-11-17(26)27-2/h5,7,13-16,18-21,25H,3-4,6,8-12H2,1-2H3/t13-,14+,15?,16?,18-,19-,20?,21+/m0/s1
InChIKeyOJJMQEUKBHPUEC-PLEJWPADSA-N
MW514.39 g/mol
LogP4.71
Rot. Bonds11

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

methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 54153477) has the molecular formula C21H33F2IO4 and a molecular weight of 514.39 g/mol. Its IUPAC name is methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
PubChem CID54153477
Molecular FormulaC21H33F2IO4
Molecular Weight514.39 g/mol
Exact Mass514.14
IUPAC Namemethyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCCCC[C@@H](F)CC=C[C@H]1CC(O)[C@H]2OC(C(I)CCCC(=O)OC)[C@@H](F)[C@@H]21
InChIInChI=1S/C21H33F2IO4/c1-3-4-8-14(22)9-5-7-13-12-16(25)21-18(13)19(23)20(28-21)15(24)10-6-11-17(26)27-2/h5,7,13-16,18-21,25H,3-4,6,8-12H2,1-2H3/t13-,14+,15?,16?,18-,19-,20?,21+/m0/s1
InChIKeyOJJMQEUKBHPUEC-PLEJWPADSA-N
XLogP4.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The IUPAC name of methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 54153477) is methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.
What is the SMILES notation for methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The canonical SMILES for methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is CCCC[C@@H](F)CC=C[C@H]1CC(O)[C@H]2OC(C(I)CCCC(=O)OC)[C@@H](F)[C@@H]21.
What is the InChIKey of methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The InChIKey is OJJMQEUKBHPUEC-PLEJWPADSA-N. The full InChI is InChI=1S/C21H33F2IO4/c1-3-4-8-14(22)9-5-7-13-12-16(25)21-18(13)19(23)20(28-21)15(24)10-6-11-17(26)27-2/h5,7,13-16,18-21,25H,3-4,6,8-12H2,1-2H3/t13-,14+,15?,16?,18-,19-,20?,21+/m0/s1.
What are the key properties of methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate has a molecular weight of 514.39 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is sourced from PubChem (CID 54153477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).