5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid

C20H32F2O5 — CID 54176819

IUPAC5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid
SMILESCCCCC(F)C(O)CC[C@H]1C(O)CCC1C1(F)OC1=CCCCC(=O)O
InChIInChI=1S/C20H32F2O5/c1-2-3-6-15(21)17(24)11-9-13-14(10-12-16(13)23)20(22)18(27-20)7-4-5-8-19(25)26/h7,13-17,23-24H,2-6,8-12H2,1H3,(H,25,26)/t13-,14?,15?,16?,17?,20?/m1/s1
InChIKeyOYZDVTYNYSISMJ-ZQVUSRCWSA-N
MW390.47 g/mol
LogP3.88
Rot. Bonds12

About 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid

5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid (PubChem CID 54176819) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid
PubChem CID54176819
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid
SMILESCCCCC(F)C(O)CC[C@H]1C(O)CCC1C1(F)OC1=CCCCC(=O)O
InChIInChI=1S/C20H32F2O5/c1-2-3-6-15(21)17(24)11-9-13-14(10-12-16(13)23)20(22)18(27-20)7-4-5-8-19(25)26/h7,13-17,23-24H,2-6,8-12H2,1H3,(H,25,26)/t13-,14?,15?,16?,17?,20?/m1/s1
InChIKeyOYZDVTYNYSISMJ-ZQVUSRCWSA-N
XLogP3.88
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid with MolForge

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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
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
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
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
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 59963488
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
CID 59963400
CID 59963400
ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 144918300
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 101341593
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
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
butane;ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-methoxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 143063574

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid?
The IUPAC name of 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid (CID 54176819) is 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid is CCCCC(F)C(O)CC[C@H]1C(O)CCC1C1(F)OC1=CCCCC(=O)O.
What is the InChIKey of 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid?
The InChIKey is OYZDVTYNYSISMJ-ZQVUSRCWSA-N. The full InChI is InChI=1S/C20H32F2O5/c1-2-3-6-15(21)17(24)11-9-13-14(10-12-16(13)23)20(22)18(27-20)7-4-5-8-19(25)26/h7,13-17,23-24H,2-6,8-12H2,1H3,(H,25,26)/t13-,14?,15?,16?,17?,20?/m1/s1.
What are the key properties of 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid?
5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid has a molecular weight of 390.47 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid is sourced from PubChem (CID 54176819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).