methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

C21H34F2O5 — CID 70402212

IUPACmethyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCC[C@H](F)[C@H](O)CC[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)OC)[C@@H]2F
InChIInChI=1S/C21H34F2O5/c1-3-4-7-14(22)15(24)11-10-13-16(25)12-18-20(13)21(23)17(28-18)8-5-6-9-19(26)27-2/h8,13-16,18,20-21,24-25H,3-7,9-12H2,1-2H3/b17-8-/t13-,14-,15+,16+,18-,20+,21-/m0/s1
InChIKeyLRLSCUYNKIJYSX-FRTUZYMOSA-N
MW404.49 g/mol
LogP3.62
Rot. Bonds11

About methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 70402212) has the molecular formula C21H34F2O5 and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID70402212
Molecular FormulaC21H34F2O5
Molecular Weight404.49 g/mol
Exact Mass404.24
IUPAC Namemethyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCC[C@H](F)[C@H](O)CC[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)OC)[C@@H]2F
InChIInChI=1S/C21H34F2O5/c1-3-4-7-14(22)15(24)11-10-13-16(25)12-18-20(13)21(23)17(28-18)8-5-6-9-19(26)27-2/h8,13-16,18,20-21,24-25H,3-7,9-12H2,1-2H3/b17-8-/t13-,14-,15+,16+,18-,20+,21-/m0/s1
InChIKeyLRLSCUYNKIJYSX-FRTUZYMOSA-N
XLogP3.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]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

(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70402688
sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
CID 173405959
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70436131
methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70489063
methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70275644
5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
CID 70432441
methyl 5-[3-fluoro-5-hydroxy-4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 54559308
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70434968
5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid
CID 54176819
(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70488412
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
CID 10675909
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (CID 70402212) is methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is CCCC[C@H](F)[C@H](O)CC[C@@H]1[C@@H]2[C@H](C[C@H]1O)O/C(=C\CCCC(=O)OC)[C@@H]2F.
What is the InChIKey of methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is LRLSCUYNKIJYSX-FRTUZYMOSA-N. The full InChI is InChI=1S/C21H34F2O5/c1-3-4-7-14(22)15(24)11-10-13-16(25)12-18-20(13)21(23)17(28-18)8-5-6-9-19(26)27-2/h8,13-16,18,20-21,24-25H,3-7,9-12H2,1-2H3/b17-8-/t13-,14-,15+,16+,18-,20+,21-/m0/s1.
What are the key properties of methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 404.49 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 70402212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).