(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

C20H31FO5 — CID 6438996

IUPAC(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)/C(=C/CCCC(=O)O)O[C@@H]2C[C@H]1O
InChIInChI=1S/C20H31FO5/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25/h8,10-11,13-15,17,19-20,22-23H,2-7,9,12H2,1H3,(H,24,25)/b11-10+,16-8-/t13-,14-,15+,17+,19+,20?/m0/s1
InChIKeyPICZVWWLSUAEJF-QCODSTRBSA-N
MW370.46 g/mol
LogP3.36
Rot. Bonds10

About (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 6438996) has the molecular formula C20H31FO5 and a molecular weight of 370.46 g/mol. Its IUPAC name is (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID6438996
Molecular FormulaC20H31FO5
Molecular Weight370.46 g/mol
Exact Mass370.22
IUPAC Name(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)/C(=C/CCCC(=O)O)O[C@@H]2C[C@H]1O
InChIInChI=1S/C20H31FO5/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25/h8,10-11,13-15,17,19-20,22-23H,2-7,9,12H2,1H3,(H,24,25)/b11-10+,16-8-/t13-,14-,15+,17+,19+,20?/m0/s1
InChIKeyPICZVWWLSUAEJF-QCODSTRBSA-N
XLogP3.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
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 (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (CID 6438996) is (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)/C(=C/CCCC(=O)O)O[C@@H]2C[C@H]1O.
What is the InChIKey of (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is PICZVWWLSUAEJF-QCODSTRBSA-N. The full InChI is InChI=1S/C20H31FO5/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25/h8,10-11,13-15,17,19-20,22-23H,2-7,9,12H2,1H3,(H,24,25)/b11-10+,16-8-/t13-,14-,15+,17+,19+,20?/m0/s1.
What are the key properties of (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 370.46 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 6438996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).