methyl (5R)-5-[(2R,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 13034926

IUPACmethyl (5R)-5-[(2R,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
SMILESCCCC[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
InChIInChI=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
InChIKeyAOHFAGDQTHNFRQ-NBAUMKDWSA-N
MW510.43 g/mol
LogP5.01
Rot. Bonds11

About methyl (5R)-5-[(2R,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 (5R)-5-[(2R,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 13034926) has the molecular formula C22H36FIO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is methyl (5R)-5-[(2R,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 Namemethyl (5R)-5-[(2R,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 CID13034926
Molecular FormulaC22H36FIO4
Molecular Weight510.43 g/mol
Exact Mass510.16
IUPAC Namemethyl (5R)-5-[(2R,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
SMILESCCCC[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
InChIInChI=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
InChIKeyAOHFAGDQTHNFRQ-NBAUMKDWSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.01
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 (5R)-5-[(2R,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 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 (5R)-5-[(2R,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 (5R)-5-[(2R,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 13034926) is methyl (5R)-5-[(2R,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 (5R)-5-[(2R,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 (5R)-5-[(2R,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 (5R)-5-[(2R,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-NBAUMKDWSA-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 (5R)-5-[(2R,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 (5R)-5-[(2R,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 (5R)-5-[(2R,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 13034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).