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

C22H37FO4 — CID 70489642

IUPACmethyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)C(CCCCC(=O)OC)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H37FO4/c1-4-5-6-9-16(24)12-13-17-15(2)14-19-21(17)22(23)18(27-19)10-7-8-11-20(25)26-3/h12-13,15-19,21-22,24H,4-11,14H2,1-3H3/b13-12+/t15-,16+,17+,18?,19+,21-,22?/m1/s1
InChIKeyOJOKGSFJUIXAHR-CSWDHWMQSA-N
MW384.53 g/mol
LogP4.59
Rot. Bonds11

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

methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (PubChem CID 70489642) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
PubChem CID70489642
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Namemethyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)C(CCCCC(=O)OC)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H37FO4/c1-4-5-6-9-16(24)12-13-17-15(2)14-19-21(17)22(23)18(27-19)10-7-8-11-20(25)26-3/h12-13,15-19,21-22,24H,4-11,14H2,1-3H3/b13-12+/t15-,16+,17+,18?,19+,21-,22?/m1/s1
InChIKeyOJOKGSFJUIXAHR-CSWDHWMQSA-N
XLogP4.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-1,1-dioxothiolan-2-yl]heptanoate
CID 70624217
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1-oxo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoate
CID 70526059
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl 7-[(1S,5R)-3-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-nitrocyclopentyl]heptanoate
CID 71606775
methyl 5-[(3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70435151
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
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate (CID 70489642) is methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)C(CCCCC(=O)OC)O[C@H]2C[C@H]1C.
What is the InChIKey of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
The InChIKey is OJOKGSFJUIXAHR-CSWDHWMQSA-N. The full InChI is InChI=1S/C22H37FO4/c1-4-5-6-9-16(24)12-13-17-15(2)14-19-21(17)22(23)18(27-19)10-7-8-11-20(25)26-3/h12-13,15-19,21-22,24H,4-11,14H2,1-3H3/b13-12+/t15-,16+,17+,18?,19+,21-,22?/m1/s1.
What are the key properties of methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate?
methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate has a molecular weight of 384.53 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate is sourced from PubChem (CID 70489642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).