(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

C20H32F2O5 — CID 70402688

IUPAC(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
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)O)[C@@H]2F
InChIInChI=1S/C20H32F2O5/c1-2-3-6-13(21)14(23)10-9-12-15(24)11-17-19(12)20(22)16(27-17)7-4-5-8-18(25)26/h7,12-15,17,19-20,23-24H,2-6,8-11H2,1H3,(H,25,26)/b16-7-/t12-,13-,14+,15+,17-,19+,20-/m0/s1
InChIKeyAASNLVWXCZTDPL-YLCHZKKPSA-N
MW390.47 g/mol
LogP3.53
Rot. Bonds11

About (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

(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 (PubChem CID 70402688) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70402688
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name(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
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)O)[C@@H]2F
InChIInChI=1S/C20H32F2O5/c1-2-3-6-13(21)14(23)10-9-12-15(24)11-17-19(12)20(22)16(27-17)7-4-5-8-18(25)26/h7,12-15,17,19-20,23-24H,2-6,8-11H2,1H3,(H,25,26)/b16-7-/t12-,13-,14+,15+,17-,19+,20-/m0/s1
InChIKeyAASNLVWXCZTDPL-YLCHZKKPSA-N
XLogP3.53
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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 (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
5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57126396
sodium (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 70488574
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
sodium;(5Z)-5-[(3aR,4R,6aS)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
CID 173420373
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)O)[C@@H]2F.
What is the InChIKey of (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?
The InChIKey is AASNLVWXCZTDPL-YLCHZKKPSA-N. The full InChI is InChI=1S/C20H32F2O5/c1-2-3-6-13(21)14(23)10-9-12-15(24)11-17-19(12)20(22)16(27-17)7-4-5-8-18(25)26/h7,12-15,17,19-20,23-24H,2-6,8-11H2,1H3,(H,25,26)/b16-7-/t12-,13-,14+,15+,17-,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.47 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70402688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).